GENERAL INFO

Title: 000079896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50971
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: -649.813530879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2236 0.0030 -0.0084 5.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7666 -88.9693 -87.2884 0.0032 0.0239 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -649.813530879 Eh
Zero-point correction 0.170192 Eh
Thermal correction to Energy 0.180185 Eh
Thermal correction to Enthalpy 0.181129 Eh
Thermal correction to Gibbs Free Energy 0.134419 Eh
Sum of electronic and zero-point Energies -649.643338 Eh
Sum of electronic and thermal Energies -649.633346 Eh
Sum of electronic and thermal Enthalpies -649.632402 Eh
Sum of electronic and thermal Free Energies -649.679112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2236 0.0001 0.0084 5.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3350 -88.9693 -87.2884 0.0001 0.0234 -0.0024

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