GENERAL INFO

Title: /homoconjugation CS-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275149
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C13H16O2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -654.982347853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4841 1.5006 -3.3568 4.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3979 -83.4394 -96.2561 -7.7657 -4.0461 -4.1066

JOB |

Energies

Energy Value Units
SCF Done: -654.982347853 Eh
Zero-point correction 0.260456 Eh
Thermal correction to Energy 0.275215 Eh
Thermal correction to Enthalpy 0.276159 Eh
Thermal correction to Gibbs Free Energy 0.220144 Eh
Sum of electronic and zero-point Energies -654.721891 Eh
Sum of electronic and thermal Energies -654.707133 Eh
Sum of electronic and thermal Enthalpies -654.706189 Eh
Sum of electronic and thermal Free Energies -654.762204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4841 1.5006 -3.3568 4.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3979 -83.4394 -96.2561 -7.7657 -4.0461 -4.1066

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