GENERAL INFO

Title: 000139154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -767.293579687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5409 1.4937 0.0727 2.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3962 -93.3841 -118.6349 -0.3626 -0.1032 0.7671

JOB |

Energies

Energy Value Units
SCF Done: -767.293581817 Eh
Zero-point correction 0.239827 Eh
Thermal correction to Energy 0.253642 Eh
Thermal correction to Enthalpy 0.254586 Eh
Thermal correction to Gibbs Free Energy 0.198144 Eh
Sum of electronic and zero-point Energies -767.053754 Eh
Sum of electronic and thermal Energies -767.039940 Eh
Sum of electronic and thermal Enthalpies -767.038995 Eh
Sum of electronic and thermal Free Energies -767.095438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5445 1.4892 -0.0108 2.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5440 -93.3977 -118.6582 0.2894 0.0209 0.0435

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