GENERAL INFO

Title: 000081755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 1
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: -575.853180626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6937 1.3082 -0.0267 1.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5459 -74.4182 -86.8622 0.5871 -0.1228 -0.2855

JOB |

Energies

Energy Value Units
SCF Done: -575.853185670 Eh
Zero-point correction 0.188139 Eh
Thermal correction to Energy 0.198788 Eh
Thermal correction to Enthalpy 0.199732 Eh
Thermal correction to Gibbs Free Energy 0.151407 Eh
Sum of electronic and zero-point Energies -575.665047 Eh
Sum of electronic and thermal Energies -575.654397 Eh
Sum of electronic and thermal Enthalpies -575.653453 Eh
Sum of electronic and thermal Free Energies -575.701778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7277 -1.2899 0.0003 1.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6675 -74.4173 -86.8692 -0.9076 -0.0039 -0.0019

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