GENERAL INFO

Title: 000007654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -538.020309947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1618 -0.4896 1.3550 1.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9865 -61.0999 -73.7120 -4.2553 10.1940 -0.1708

JOB |

Energies

Energy Value Units
SCF Done: -538.020328382 Eh
Zero-point correction 0.195247 Eh
Thermal correction to Energy 0.207230 Eh
Thermal correction to Enthalpy 0.208175 Eh
Thermal correction to Gibbs Free Energy 0.154096 Eh
Sum of electronic and zero-point Energies -537.825082 Eh
Sum of electronic and thermal Energies -537.813098 Eh
Sum of electronic and thermal Enthalpies -537.812154 Eh
Sum of electronic and thermal Free Energies -537.866232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1047 0.5733 1.3700 1.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7934 -61.5676 -74.1575 -5.0855 -9.9416 -0.7047

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