GENERAL INFO

Title: 000007123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -573.710436996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8525 1.4903 -0.0001 2.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1058 -70.7077 -79.2815 -6.1361 0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -573.710436734 Eh
Zero-point correction 0.158805 Eh
Thermal correction to Energy 0.168670 Eh
Thermal correction to Enthalpy 0.169614 Eh
Thermal correction to Gibbs Free Energy 0.123076 Eh
Sum of electronic and zero-point Energies -573.551631 Eh
Sum of electronic and thermal Energies -573.541767 Eh
Sum of electronic and thermal Enthalpies -573.540823 Eh
Sum of electronic and thermal Free Energies -573.587361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8493 1.4943 0.0001 2.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7308 -70.7413 -79.2815 5.9813 0.0002 0.0004

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