GENERAL INFO

Title: 000022655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18000
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: -536.779797035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3004 -0.0002 0.0005 0.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8678 -87.7519 -69.0858 0.0004 0.0004 -1.1880

JOB |

Energies

Energy Value Units
SCF Done: -536.779800262 Eh
Zero-point correction 0.173790 Eh
Thermal correction to Energy 0.183779 Eh
Thermal correction to Enthalpy 0.184723 Eh
Thermal correction to Gibbs Free Energy 0.138058 Eh
Sum of electronic and zero-point Energies -536.606010 Eh
Sum of electronic and thermal Energies -536.596021 Eh
Sum of electronic and thermal Enthalpies -536.595077 Eh
Sum of electronic and thermal Free Energies -536.641742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3004 0.0001 0.0005 0.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8873 -87.7337 -69.1039 -0.0014 -0.0003 1.3227

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