GENERAL INFO

Title: 000154421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 O 2
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: -995.922689961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9093 2.4517 -0.6232 2.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6792 -123.6497 -145.5023 -11.9848 2.2752 -2.9212

JOB |

Energies

Energy Value Units
SCF Done: -995.922656967 Eh
Zero-point correction 0.291351 Eh
Thermal correction to Energy 0.308774 Eh
Thermal correction to Enthalpy 0.309719 Eh
Thermal correction to Gibbs Free Energy 0.246687 Eh
Sum of electronic and zero-point Energies -995.631306 Eh
Sum of electronic and thermal Energies -995.613883 Eh
Sum of electronic and thermal Enthalpies -995.612938 Eh
Sum of electronic and thermal Free Energies -995.675970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9629 2.4309 0.6241 2.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0155 -122.8572 -145.5491 11.6902 2.0516 2.8809

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