GENERAL INFO

Title: 000188863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117479
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: -994.701714102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0487 0.7792 -0.0006 9.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0976 -116.6945 -143.2167 -7.5826 0.0050 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -994.701714612 Eh
Zero-point correction 0.267985 Eh
Thermal correction to Energy 0.285026 Eh
Thermal correction to Enthalpy 0.285970 Eh
Thermal correction to Gibbs Free Energy 0.222796 Eh
Sum of electronic and zero-point Energies -994.433730 Eh
Sum of electronic and thermal Energies -994.416689 Eh
Sum of electronic and thermal Enthalpies -994.415744 Eh
Sum of electronic and thermal Free Energies -994.478919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0527 0.7308 -0.0006 9.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6571 -116.5795 -143.2166 -7.0444 0.0052 -0.0004

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