GENERAL INFO

Title: 000149984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -843.468533443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5532 1.0869 -0.0003 1.8957

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1273 -95.0343 -129.4234 -0.7577 0.0011 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -843.468541600 Eh
Zero-point correction 0.253231 Eh
Thermal correction to Energy 0.267686 Eh
Thermal correction to Enthalpy 0.268630 Eh
Thermal correction to Gibbs Free Energy 0.212482 Eh
Sum of electronic and zero-point Energies -843.215311 Eh
Sum of electronic and thermal Energies -843.200855 Eh
Sum of electronic and thermal Enthalpies -843.199911 Eh
Sum of electronic and thermal Free Energies -843.256060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5195 -1.1337 0.0003 1.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9247 -95.1775 -129.4236 1.3381 -0.0012 -0.0006

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