GENERAL INFO

Title: 000135506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68890
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: -920.784496327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5613 -0.8297 0.0000 1.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1744 -118.1644 -142.6766 1.6611 0.0001 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -920.784490422 Eh
Zero-point correction 0.286975 Eh
Thermal correction to Energy 0.303316 Eh
Thermal correction to Enthalpy 0.304261 Eh
Thermal correction to Gibbs Free Energy 0.243486 Eh
Sum of electronic and zero-point Energies -920.497516 Eh
Sum of electronic and thermal Energies -920.481174 Eh
Sum of electronic and thermal Enthalpies -920.480230 Eh
Sum of electronic and thermal Free Energies -920.541005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5515 0.8479 0.0000 1.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3857 -118.0895 -142.6766 1.9372 -0.0003 0.0017

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