GENERAL INFO

Title: 000079150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -574.813180489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7704 0.0001 0.1179 0.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4460 -94.1679 -72.5635 0.0060 3.3913 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -574.813180151 Eh
Zero-point correction 0.180361 Eh
Thermal correction to Energy 0.190210 Eh
Thermal correction to Enthalpy 0.191154 Eh
Thermal correction to Gibbs Free Energy 0.144477 Eh
Sum of electronic and zero-point Energies -574.632820 Eh
Sum of electronic and thermal Energies -574.622971 Eh
Sum of electronic and thermal Enthalpies -574.622026 Eh
Sum of electronic and thermal Free Energies -574.668703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7703 -0.0003 0.1185 0.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4580 -94.1679 -72.5647 0.0185 3.3764 -0.0064

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