GENERAL INFO

Title: 000084215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -536.794644053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5513 1.8968 -1.1280 5.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8867 -68.0537 -67.4670 10.7365 -5.8766 -4.4759

JOB |

Energies

Energy Value Units
SCF Done: -536.794652995 Eh
Zero-point correction 0.171650 Eh
Thermal correction to Energy 0.183106 Eh
Thermal correction to Enthalpy 0.184050 Eh
Thermal correction to Gibbs Free Energy 0.133262 Eh
Sum of electronic and zero-point Energies -536.623003 Eh
Sum of electronic and thermal Energies -536.611547 Eh
Sum of electronic and thermal Enthalpies -536.610603 Eh
Sum of electronic and thermal Free Energies -536.661391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4847 2.3454 0.3193 5.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9632 -63.9067 -72.1327 11.7984 2.5411 -1.6615

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