GENERAL INFO

Title: 000147815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12 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: -994.701892529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2045 -6.1432 -0.0358 7.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8826 -128.3176 -143.3041 27.4025 0.1838 -0.0241

JOB |

Energies

Energy Value Units
SCF Done: -994.701896825 Eh
Zero-point correction 0.267900 Eh
Thermal correction to Energy 0.284896 Eh
Thermal correction to Enthalpy 0.285840 Eh
Thermal correction to Gibbs Free Energy 0.222694 Eh
Sum of electronic and zero-point Energies -994.433997 Eh
Sum of electronic and thermal Energies -994.417001 Eh
Sum of electronic and thermal Enthalpies -994.416057 Eh
Sum of electronic and thermal Free Energies -994.479203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2585 6.1060 -0.0045 7.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1813 -127.6484 -143.3034 27.2057 -0.0343 0.0215

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