GENERAL INFO

Title: 000073777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43185
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: -574.862942589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3775 1.1603 0.0231 3.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6798 -71.9526 -81.6203 6.0503 0.1250 0.1256

JOB |

Energies

Energy Value Units
SCF Done: -574.862942994 Eh
Zero-point correction 0.178166 Eh
Thermal correction to Energy 0.189950 Eh
Thermal correction to Enthalpy 0.190894 Eh
Thermal correction to Gibbs Free Energy 0.138789 Eh
Sum of electronic and zero-point Energies -574.684777 Eh
Sum of electronic and thermal Energies -574.672993 Eh
Sum of electronic and thermal Enthalpies -574.672049 Eh
Sum of electronic and thermal Free Energies -574.724154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3781 1.1587 0.0005 3.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7113 -71.9733 -81.6217 -5.9282 0.0033 0.0012

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