GENERAL INFO

Title: 000198201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -920.781638255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4174 -1.1771 0.0000 1.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6172 -107.1643 -142.6435 -7.4588 -0.0017 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -920.781640564 Eh
Zero-point correction 0.287602 Eh
Thermal correction to Energy 0.303979 Eh
Thermal correction to Enthalpy 0.304923 Eh
Thermal correction to Gibbs Free Energy 0.243712 Eh
Sum of electronic and zero-point Energies -920.494038 Eh
Sum of electronic and thermal Energies -920.477662 Eh
Sum of electronic and thermal Enthalpies -920.476718 Eh
Sum of electronic and thermal Free Energies -920.537929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4032 1.1820 0.0000 1.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3897 -107.3780 -142.6433 -7.5567 0.0017 0.0005

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