GENERAL INFO

Title: 000190540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -649.766270917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9803 1.0894 0.0023 6.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0561 -87.3048 -87.5112 3.8868 -0.0064 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -649.766288472 Eh
Zero-point correction 0.169095 Eh
Thermal correction to Energy 0.179333 Eh
Thermal correction to Enthalpy 0.180278 Eh
Thermal correction to Gibbs Free Energy 0.133094 Eh
Sum of electronic and zero-point Energies -649.597193 Eh
Sum of electronic and thermal Energies -649.586955 Eh
Sum of electronic and thermal Enthalpies -649.586011 Eh
Sum of electronic and thermal Free Energies -649.633195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9506 -1.2412 0.0023 6.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8618 -87.0399 -87.5114 4.1369 0.0060 0.0037

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