GENERAL INFO

Title: 000285956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H10O2
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: -993.567370509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -5.3784 0.0001 5.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8535 -111.9104 -140.6939 0.0070 0.0013 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -993.567370507 Eh
Zero-point correction 0.248661 Eh
Thermal correction to Energy 0.264027 Eh
Thermal correction to Enthalpy 0.264972 Eh
Thermal correction to Gibbs Free Energy 0.206833 Eh
Sum of electronic and zero-point Energies -993.318710 Eh
Sum of electronic and thermal Energies -993.303343 Eh
Sum of electronic and thermal Enthalpies -993.302399 Eh
Sum of electronic and thermal Free Energies -993.360537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.3784 0.0001 5.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8535 -111.7437 -140.6939 -0.0001 -0.0013 0.0014

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