GENERAL INFO

Title: /homoconjugation CS-21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275167
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: -499.058405991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4252 -1.6402 0.8859 6.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1882 -70.0428 -59.4197 0.6630 -3.9242 1.1841

JOB |

Energies

Energy Value Units
SCF Done: -499.058405991 Eh
Zero-point correction 0.173410 Eh
Thermal correction to Energy 0.182173 Eh
Thermal correction to Enthalpy 0.183117 Eh
Thermal correction to Gibbs Free Energy 0.139393 Eh
Sum of electronic and zero-point Energies -498.884996 Eh
Sum of electronic and thermal Energies -498.876233 Eh
Sum of electronic and thermal Enthalpies -498.875289 Eh
Sum of electronic and thermal Free Energies -498.919013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4252 -1.6402 0.8859 6.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1882 -70.0428 -59.4197 0.6630 -3.9242 1.1841

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