GENERAL INFO

Title: 000075547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48982
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: -575.854206315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3654 0.9714 0.0000 1.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7996 -69.4498 -86.9816 9.0434 -0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -575.854204759 Eh
Zero-point correction 0.188215 Eh
Thermal correction to Energy 0.198598 Eh
Thermal correction to Enthalpy 0.199542 Eh
Thermal correction to Gibbs Free Energy 0.152514 Eh
Sum of electronic and zero-point Energies -575.665990 Eh
Sum of electronic and thermal Energies -575.655607 Eh
Sum of electronic and thermal Enthalpies -575.654663 Eh
Sum of electronic and thermal Free Energies -575.701691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3689 0.9701 0.0000 1.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7809 -69.5096 -86.9816 8.9878 -0.0003 -0.0003

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