GENERAL INFO

Title: 000016139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10936
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: -649.802453327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1207 4.2912 -0.0001 4.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8822 -85.5662 -90.3763 -3.5657 -0.0005 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -649.802445200 Eh
Zero-point correction 0.170108 Eh
Thermal correction to Energy 0.181081 Eh
Thermal correction to Enthalpy 0.182025 Eh
Thermal correction to Gibbs Free Energy 0.133513 Eh
Sum of electronic and zero-point Energies -649.632337 Eh
Sum of electronic and thermal Energies -649.621364 Eh
Sum of electronic and thermal Enthalpies -649.620420 Eh
Sum of electronic and thermal Free Energies -649.668932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2044 -4.2488 0.0001 4.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8752 -85.9734 -90.3761 2.9079 0.0000 -0.0017

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