GENERAL INFO

Title: 000150521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -919.456112991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1591 -3.5830 -0.2788 4.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3843 -128.6786 -136.6644 4.1600 0.7816 -0.3858

JOB |

Energies

Energy Value Units
SCF Done: -919.456111702 Eh
Zero-point correction 0.264033 Eh
Thermal correction to Energy 0.279052 Eh
Thermal correction to Enthalpy 0.279996 Eh
Thermal correction to Gibbs Free Energy 0.222834 Eh
Sum of electronic and zero-point Energies -919.192078 Eh
Sum of electronic and thermal Energies -919.177060 Eh
Sum of electronic and thermal Enthalpies -919.176115 Eh
Sum of electronic and thermal Free Energies -919.233278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1480 -3.5900 0.2745 4.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2925 -128.4777 -136.6611 -3.9721 0.7997 0.3727

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