GENERAL INFO

Title: 000037455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25497
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: -843.346683750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3530 -1.7287 0.1383 3.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8522 -104.2082 -125.4989 10.3044 -1.3663 0.4028

JOB |

Energies

Energy Value Units
SCF Done: -843.346692398 Eh
Zero-point correction 0.252046 Eh
Thermal correction to Energy 0.266101 Eh
Thermal correction to Enthalpy 0.267045 Eh
Thermal correction to Gibbs Free Energy 0.211823 Eh
Sum of electronic and zero-point Energies -843.094646 Eh
Sum of electronic and thermal Energies -843.080592 Eh
Sum of electronic and thermal Enthalpies -843.079647 Eh
Sum of electronic and thermal Free Energies -843.134870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3371 -1.7591 -0.1396 3.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2467 -104.3777 -125.5036 -10.3552 -1.2727 -0.6258

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