GENERAL INFO

Title: 000014347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -650.984519383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2853 2.0875 -0.7140 2.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1656 -88.9023 -89.1718 -5.1376 13.1785 1.3965

JOB |

Energies

Energy Value Units
SCF Done: -650.984521977 Eh
Zero-point correction 0.191363 Eh
Thermal correction to Energy 0.203483 Eh
Thermal correction to Enthalpy 0.204427 Eh
Thermal correction to Gibbs Free Energy 0.152331 Eh
Sum of electronic and zero-point Energies -650.793159 Eh
Sum of electronic and thermal Energies -650.781039 Eh
Sum of electronic and thermal Enthalpies -650.780095 Eh
Sum of electronic and thermal Free Energies -650.832191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2151 -2.1638 0.6009 2.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9864 -91.1762 -88.2989 -10.7678 -6.8445 -0.9011

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