GENERAL INFO

Title: 000186371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110484
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: -995.932330276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6473 -0.5899 1.4318 2.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4696 -113.8209 -144.6023 6.0490 -4.2437 2.8070

JOB |

Energies

Energy Value Units
SCF Done: -995.932336752 Eh
Zero-point correction 0.290593 Eh
Thermal correction to Energy 0.308461 Eh
Thermal correction to Enthalpy 0.309405 Eh
Thermal correction to Gibbs Free Energy 0.244866 Eh
Sum of electronic and zero-point Energies -995.641744 Eh
Sum of electronic and thermal Energies -995.623875 Eh
Sum of electronic and thermal Enthalpies -995.622931 Eh
Sum of electronic and thermal Free Energies -995.687471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6756 0.5801 1.4028 2.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1517 -113.7312 -144.5348 5.9094 4.5910 -2.1043

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