GENERAL INFO

Title: 000013663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -537.789354521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2807 -0.4952 1.4116 3.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4232 -62.8708 -80.2988 2.3582 -4.9753 -1.7980

JOB |

Energies

Energy Value Units
SCF Done: -537.789313157 Eh
Zero-point correction 0.181516 Eh
Thermal correction to Energy 0.192022 Eh
Thermal correction to Enthalpy 0.192967 Eh
Thermal correction to Gibbs Free Energy 0.145175 Eh
Sum of electronic and zero-point Energies -537.607797 Eh
Sum of electronic and thermal Energies -537.597291 Eh
Sum of electronic and thermal Enthalpies -537.596347 Eh
Sum of electronic and thermal Free Energies -537.644138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2995 -0.5977 1.3261 3.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6036 -62.4882 -80.7194 2.1944 -4.6817 1.0628

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