GENERAL INFO

Title: 000114651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94047
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: -499.689413935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2768 -1.1749 -0.0294 6.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3710 -60.0061 -76.1901 -6.6651 -0.1327 -0.7336

JOB |

Energies

Energy Value Units
SCF Done: -499.689421830 Eh
Zero-point correction 0.173310 Eh
Thermal correction to Energy 0.184195 Eh
Thermal correction to Enthalpy 0.185139 Eh
Thermal correction to Gibbs Free Energy 0.135594 Eh
Sum of electronic and zero-point Energies -499.516111 Eh
Sum of electronic and thermal Energies -499.505227 Eh
Sum of electronic and thermal Enthalpies -499.504283 Eh
Sum of electronic and thermal Free Energies -499.553828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2660 -1.2320 0.0036 6.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1843 -60.1014 -76.2170 6.9187 -0.0473 0.0010

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