GENERAL INFO

Title: 000080663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50470
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: -649.797847747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2933 4.4189 0.0001 4.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8127 -88.4295 -90.4447 -1.2106 0.0005 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -649.797835780 Eh
Zero-point correction 0.169932 Eh
Thermal correction to Energy 0.180913 Eh
Thermal correction to Enthalpy 0.181858 Eh
Thermal correction to Gibbs Free Energy 0.133244 Eh
Sum of electronic and zero-point Energies -649.627903 Eh
Sum of electronic and thermal Energies -649.616922 Eh
Sum of electronic and thermal Enthalpies -649.615978 Eh
Sum of electronic and thermal Free Energies -649.664591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2126 -4.4417 0.0001 4.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9900 -88.1104 -90.4446 -1.6148 -0.0008 0.0002

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