GENERAL INFO

Title: meptyl-dinocap_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423994
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24N2O6
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: -1261.44101768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1417 -2.9345 4.0493 7.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6843 -167.5903 -157.8038 -3.0630 5.1147 1.4872

JOB |

Energies

Energy Value Units
SCF Done: -1261.44101768 Eh
Zero-point correction 0.406465 Eh
Thermal correction to Energy 0.433508 Eh
Thermal correction to Enthalpy 0.434452 Eh
Thermal correction to Gibbs Free Energy 0.346603 Eh
Sum of electronic and zero-point Energies -1261.034553 Eh
Sum of electronic and thermal Energies -1261.007509 Eh
Sum of electronic and thermal Enthalpies -1261.006565 Eh
Sum of electronic and thermal Free Energies -1261.094414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1417 -2.9345 4.0493 7.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6843 -167.5903 -157.8038 -3.0630 5.1147 1.4872

JOB |

Energies

Energy Value Units
SCF Done: -1261.44101768 Eh

Energy Value Units
HF -1261.4410177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1417 -2.9345 4.0493 7.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6843 -167.5903 -157.8038 -3.0630 5.1147 1.4872

JOB |

Energies

Energy Value Units
SCF Done: -1261.44101768 Eh

Energy Value Units
HF -1261.4410177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1417 -2.9345 4.0493 7.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6843 -167.5903 -157.8038 -3.0630 5.1147 1.4872

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1261.52719926 Eh

Energy Value Units
HF -1261.5271993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0365 -2.8374 4.0060 7.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6953 -166.5980 -157.0338 -3.1975 4.6729 1.5412

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