GENERAL INFO

Title: 000142336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76469
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: -575.857557027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4757 0.0000 -1.7963 3.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3286 -68.9993 -85.1491 0.0003 -8.1638 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -575.857556539 Eh
Zero-point correction 0.188834 Eh
Thermal correction to Energy 0.199057 Eh
Thermal correction to Enthalpy 0.200001 Eh
Thermal correction to Gibbs Free Energy 0.152798 Eh
Sum of electronic and zero-point Energies -575.668723 Eh
Sum of electronic and thermal Energies -575.658499 Eh
Sum of electronic and thermal Enthalpies -575.657555 Eh
Sum of electronic and thermal Free Energies -575.704758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4823 0.0000 1.7871 3.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1459 -68.9993 -85.0735 0.0000 -8.0575 0.0000

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