GENERAL INFO

Title: 000141278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -460.399402380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1706 4.3400 0.0002 5.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6304 -62.3028 -66.4423 14.5062 0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -460.399402325 Eh
Zero-point correction 0.145086 Eh
Thermal correction to Energy 0.155056 Eh
Thermal correction to Enthalpy 0.156000 Eh
Thermal correction to Gibbs Free Energy 0.108288 Eh
Sum of electronic and zero-point Energies -460.254316 Eh
Sum of electronic and thermal Energies -460.244346 Eh
Sum of electronic and thermal Enthalpies -460.243402 Eh
Sum of electronic and thermal Free Energies -460.291114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1713 4.3395 -0.0002 5.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1456 -62.3083 -66.4423 -14.1751 0.0003 0.0002

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