GENERAL INFO

Title: 000232677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14O3
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: -1071.04165635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6787 -0.6829 0.9933 1.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9345 -143.2366 -150.6866 7.1450 1.6079 -4.8261

JOB |

Energies

Energy Value Units
SCF Done: -1071.04167787 Eh
Zero-point correction 0.293168 Eh
Thermal correction to Energy 0.312296 Eh
Thermal correction to Enthalpy 0.313240 Eh
Thermal correction to Gibbs Free Energy 0.244396 Eh
Sum of electronic and zero-point Energies -1070.748510 Eh
Sum of electronic and thermal Energies -1070.729382 Eh
Sum of electronic and thermal Enthalpies -1070.728438 Eh
Sum of electronic and thermal Free Energies -1070.797282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6559 0.8644 0.8581 1.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5294 -142.0765 -152.2845 4.8918 -2.2636 3.3841

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