GENERAL INFO

Title: /homoconjugation CS-14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275160
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H8O2
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: -497.833934883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3395 0.0041 -2.5981 2.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3095 -54.4930 -61.7925 1.7767 -3.9074 -0.3829

JOB |

Energies

Energy Value Units
SCF Done: -497.833934883 Eh
Zero-point correction 0.150179 Eh
Thermal correction to Energy 0.158535 Eh
Thermal correction to Enthalpy 0.159479 Eh
Thermal correction to Gibbs Free Energy 0.116763 Eh
Sum of electronic and zero-point Energies -497.683756 Eh
Sum of electronic and thermal Energies -497.675400 Eh
Sum of electronic and thermal Enthalpies -497.674456 Eh
Sum of electronic and thermal Free Energies -497.717172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3395 0.0041 -2.5981 2.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3095 -54.4930 -61.7925 1.7767 -3.9074 -0.3829

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