GENERAL INFO

Title: 000190209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -994.906613092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2764 3.7616 -0.9037 3.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0998 -145.4260 -129.9652 -4.4919 4.6309 -0.5629

JOB |

Energies

Energy Value Units
SCF Done: -994.906547913 Eh
Zero-point correction 0.281053 Eh
Thermal correction to Energy 0.299352 Eh
Thermal correction to Enthalpy 0.300297 Eh
Thermal correction to Gibbs Free Energy 0.234026 Eh
Sum of electronic and zero-point Energies -994.625495 Eh
Sum of electronic and thermal Energies -994.607196 Eh
Sum of electronic and thermal Enthalpies -994.606251 Eh
Sum of electronic and thermal Free Energies -994.672522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2995 -3.8607 0.2211 3.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9025 -145.5850 -130.9978 5.9999 -2.3129 -3.0235

Report data Creative Commons License
This HTML file Creative Commons License