GENERAL INFO

Title: 000087050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 1
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: -499.741137476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3539 1.8572 0.0002 2.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6933 -65.8507 -75.8405 -5.9886 -0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -499.741135359 Eh
Zero-point correction 0.175562 Eh
Thermal correction to Energy 0.185510 Eh
Thermal correction to Enthalpy 0.186454 Eh
Thermal correction to Gibbs Free Energy 0.140780 Eh
Sum of electronic and zero-point Energies -499.565574 Eh
Sum of electronic and thermal Energies -499.555625 Eh
Sum of electronic and thermal Enthalpies -499.554681 Eh
Sum of electronic and thermal Free Energies -499.600355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3851 1.8340 -0.0002 2.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7922 -66.0935 -75.8404 5.5997 -0.0005 0.0004

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