GENERAL INFO

Title: 000010778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6386
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: -498.770674729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1835 -0.0612 -1.5812 1.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7888 -57.4216 -72.7245 0.4600 -5.7329 -0.4009

JOB |

Energies

Energy Value Units
SCF Done: -498.770705289 Eh
Zero-point correction 0.165914 Eh
Thermal correction to Energy 0.176856 Eh
Thermal correction to Enthalpy 0.177801 Eh
Thermal correction to Gibbs Free Energy 0.128143 Eh
Sum of electronic and zero-point Energies -498.604791 Eh
Sum of electronic and thermal Energies -498.593849 Eh
Sum of electronic and thermal Enthalpies -498.592905 Eh
Sum of electronic and thermal Free Energies -498.642563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1873 -0.2331 -1.5647 1.5930

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9125 -57.5248 -72.4799 1.7472 5.2876 -1.8616

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