GENERAL INFO

Title: /homoconjugation CS-13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275159
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H10O2
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: -499.060071293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5694 -0.3786 1.6976 1.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5581 -57.9136 -60.5357 -0.6998 -4.2096 1.1514

JOB |

Energies

Energy Value Units
SCF Done: -499.060071293 Eh
Zero-point correction 0.173667 Eh
Thermal correction to Energy 0.182426 Eh
Thermal correction to Enthalpy 0.183370 Eh
Thermal correction to Gibbs Free Energy 0.139912 Eh
Sum of electronic and zero-point Energies -498.886405 Eh
Sum of electronic and thermal Energies -498.877646 Eh
Sum of electronic and thermal Enthalpies -498.876702 Eh
Sum of electronic and thermal Free Energies -498.920159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5694 -0.3786 1.6976 1.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5581 -57.9136 -60.5357 -0.6998 -4.2096 1.1514

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