GENERAL INFO

Title: 000043270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29370
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: -843.358306013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2952 3.0312 0.0483 3.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4901 -118.1435 -125.4522 0.0185 -0.0893 -0.4386

JOB |

Energies

Energy Value Units
SCF Done: -843.358289747 Eh
Zero-point correction 0.252691 Eh
Thermal correction to Energy 0.266695 Eh
Thermal correction to Enthalpy 0.267640 Eh
Thermal correction to Gibbs Free Energy 0.212599 Eh
Sum of electronic and zero-point Energies -843.105599 Eh
Sum of electronic and thermal Energies -843.091594 Eh
Sum of electronic and thermal Enthalpies -843.090650 Eh
Sum of electronic and thermal Free Energies -843.145691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2644 3.0339 -0.0556 3.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4901 -117.9076 -125.4531 -0.2583 -0.1365 0.4019

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