GENERAL INFO

Title: 000151972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99082
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: -843.442606303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9474 0.5166 -0.1344 4.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2538 -99.3768 -126.4725 -7.3182 1.0453 -1.7376

JOB |

Energies

Energy Value Units
SCF Done: -843.442598530 Eh
Zero-point correction 0.252270 Eh
Thermal correction to Energy 0.266934 Eh
Thermal correction to Enthalpy 0.267879 Eh
Thermal correction to Gibbs Free Energy 0.210402 Eh
Sum of electronic and zero-point Energies -843.190328 Eh
Sum of electronic and thermal Energies -843.175664 Eh
Sum of electronic and thermal Enthalpies -843.174720 Eh
Sum of electronic and thermal Free Energies -843.232197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9480 0.5282 0.0124 4.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0496 -99.2925 -126.5658 -7.4564 -0.0597 -0.0080

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