GENERAL INFO

Title: 000198199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120488
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: -920.778583498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8886 0.1597 0.0095 1.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9440 -111.0275 -142.6128 5.0059 -0.0262 0.1882

JOB |

Energies

Energy Value Units
SCF Done: -920.778569612 Eh
Zero-point correction 0.286706 Eh
Thermal correction to Energy 0.302631 Eh
Thermal correction to Enthalpy 0.303575 Eh
Thermal correction to Gibbs Free Energy 0.243750 Eh
Sum of electronic and zero-point Energies -920.491863 Eh
Sum of electronic and thermal Energies -920.475939 Eh
Sum of electronic and thermal Enthalpies -920.474995 Eh
Sum of electronic and thermal Free Energies -920.534820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8909 -0.1299 0.0001 1.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9486 -110.8651 -142.6141 4.7661 -0.0018 0.0001

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