GENERAL INFO

Title: dodine_CONF53_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402580
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H29N3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -677.367462049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3868 0.1529 1.0398 2.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4171 -100.5158 -109.0270 1.1261 7.0100 -1.8090

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Energies

Energy Value Units
SCF Done: -677.367462049 Eh
Zero-point correction 0.415892 Eh
Thermal correction to Energy 0.436602 Eh
Thermal correction to Enthalpy 0.437546 Eh
Thermal correction to Gibbs Free Energy 0.362842 Eh
Sum of electronic and zero-point Energies -676.951570 Eh
Sum of electronic and thermal Energies -676.930860 Eh
Sum of electronic and thermal Enthalpies -676.929916 Eh
Sum of electronic and thermal Free Energies -677.004621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3868 0.1529 1.0398 2.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4171 -100.5158 -109.0270 1.1261 7.0100 -1.8090

JOB |

Energies

Energy Value Units
SCF Done: -677.367462049 Eh

Energy Value Units
HF -677.367462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3868 0.1529 1.0398 2.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4171 -100.5158 -109.0270 1.1261 7.0100 -1.8090

JOB |

Energies

Energy Value Units
SCF Done: -677.367462049 Eh

Energy Value Units
HF -677.367462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3868 0.1529 1.0398 2.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4171 -100.5158 -109.0270 1.1261 7.0100 -1.8090

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -677.409791936 Eh

Energy Value Units
HF -677.4097919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4021 0.2182 1.0023 2.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4424 -100.4512 -108.6058 1.5696 6.7101 -1.7941

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