GENERAL INFO

Title: 000150061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100191
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: -920.781583381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7326 1.0937 0.3827 2.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6882 -118.8319 -142.2720 -5.7412 0.1795 -1.6479

JOB |

Energies

Energy Value Units
SCF Done: -920.781582971 Eh
Zero-point correction 0.286831 Eh
Thermal correction to Energy 0.303382 Eh
Thermal correction to Enthalpy 0.304326 Eh
Thermal correction to Gibbs Free Energy 0.242931 Eh
Sum of electronic and zero-point Energies -920.494752 Eh
Sum of electronic and thermal Energies -920.478201 Eh
Sum of electronic and thermal Enthalpies -920.477257 Eh
Sum of electronic and thermal Free Energies -920.538652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7321 -1.0879 0.4009 2.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6553 -118.7127 -142.3299 -5.6710 -0.0935 1.2975

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