GENERAL INFO

Title: 000147464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78077
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: -1072.18951103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1848 3.1592 -1.5625 3.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0376 -125.9394 -151.9617 -10.5668 -0.4755 6.8103

JOB |

Energies

Energy Value Units
SCF Done: -1072.18950181 Eh
Zero-point correction 0.316719 Eh
Thermal correction to Energy 0.335942 Eh
Thermal correction to Enthalpy 0.336886 Eh
Thermal correction to Gibbs Free Energy 0.269589 Eh
Sum of electronic and zero-point Energies -1071.872783 Eh
Sum of electronic and thermal Energies -1071.853560 Eh
Sum of electronic and thermal Enthalpies -1071.852616 Eh
Sum of electronic and thermal Free Energies -1071.919913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2432 -3.1769 1.4790 3.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0020 -125.8560 -151.6371 10.1288 0.6713 7.3678

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