GENERAL INFO

Title: 000188154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 O 3
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: -1072.24508061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4179 2.0421 1.8588 3.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3500 -119.8969 -150.8528 -1.5148 -4.9863 -2.4849

JOB |

Energies

Energy Value Units
SCF Done: -1072.24509008 Eh
Zero-point correction 0.316518 Eh
Thermal correction to Energy 0.336498 Eh
Thermal correction to Enthalpy 0.337442 Eh
Thermal correction to Gibbs Free Energy 0.269127 Eh
Sum of electronic and zero-point Energies -1071.928572 Eh
Sum of electronic and thermal Energies -1071.908592 Eh
Sum of electronic and thermal Enthalpies -1071.907648 Eh
Sum of electronic and thermal Free Energies -1071.975963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3805 2.1476 1.7652 3.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4066 -120.1091 -151.0026 -1.8016 -4.7121 -4.3404

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