GENERAL INFO

Title: 000115316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -844.568648263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8494 -2.5188 -0.6242 3.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6635 -106.3823 -125.2815 -11.9363 -3.6815 -1.2091

JOB |

Energies

Energy Value Units
SCF Done: -844.568643956 Eh
Zero-point correction 0.275631 Eh
Thermal correction to Energy 0.290185 Eh
Thermal correction to Enthalpy 0.291129 Eh
Thermal correction to Gibbs Free Energy 0.234936 Eh
Sum of electronic and zero-point Energies -844.293013 Eh
Sum of electronic and thermal Energies -844.278459 Eh
Sum of electronic and thermal Enthalpies -844.277515 Eh
Sum of electronic and thermal Free Energies -844.333708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6480 -2.6543 0.6256 3.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4329 -108.3467 -125.2818 12.5087 -3.4804 1.5124

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