GENERAL INFO

Title: 000020759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -498.747070766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7898 -0.9265 0.5130 2.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3665 -63.1577 -67.3575 6.9902 0.1177 -7.8215

JOB |

Energies

Energy Value Units
SCF Done: -498.747071545 Eh
Zero-point correction 0.168059 Eh
Thermal correction to Energy 0.177696 Eh
Thermal correction to Enthalpy 0.178640 Eh
Thermal correction to Gibbs Free Energy 0.133262 Eh
Sum of electronic and zero-point Energies -498.579012 Eh
Sum of electronic and thermal Energies -498.569376 Eh
Sum of electronic and thermal Enthalpies -498.568431 Eh
Sum of electronic and thermal Free Energies -498.613810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7933 0.9240 0.5049 2.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8503 -63.2917 -67.2188 6.9378 -0.2752 7.7923

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