GENERAL INFO

Title: dymron_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379841
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20N2O
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: -844.885895560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5925 3.5894 1.0180 4.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6134 -127.1039 -118.6765 -2.9873 -0.1144 -5.0659

JOB |

Energies

Energy Value Units
SCF Done: -844.885895561 Eh
Zero-point correction 0.336536 Eh
Thermal correction to Energy 0.355532 Eh
Thermal correction to Enthalpy 0.356476 Eh
Thermal correction to Gibbs Free Energy 0.287189 Eh
Sum of electronic and zero-point Energies -844.549360 Eh
Sum of electronic and thermal Energies -844.530363 Eh
Sum of electronic and thermal Enthalpies -844.529419 Eh
Sum of electronic and thermal Free Energies -844.598706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5925 3.5894 1.0180 4.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6134 -127.1039 -118.6764 -2.9873 -0.1144 -5.0659

JOB |

Energies

Energy Value Units
SCF Done: -844.885895561 Eh

Energy Value Units
HF -844.8858956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5925 3.5894 1.0180 4.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6134 -127.1039 -118.6765 -2.9873 -0.1144 -5.0659

JOB |

Energies

Energy Value Units
SCF Done: -844.885895561 Eh

Energy Value Units
HF -844.8858956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5925 3.5894 1.0180 4.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6134 -127.1039 -118.6765 -2.9873 -0.1144 -5.0659

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -844.943454696 Eh

Energy Value Units
HF -844.9434547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5746 3.4936 0.9731 3.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7466 -127.0916 -118.5365 -2.9889 -0.1325 -4.8470

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