GENERAL INFO

Title: 000043245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29396
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: -994.914312491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3530 -1.3565 2.8929 3.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7960 -122.9010 -138.5321 6.1858 -13.5562 -4.0264

JOB |

Energies

Energy Value Units
SCF Done: -994.914315615 Eh
Zero-point correction 0.284217 Eh
Thermal correction to Energy 0.300932 Eh
Thermal correction to Enthalpy 0.301877 Eh
Thermal correction to Gibbs Free Energy 0.240923 Eh
Sum of electronic and zero-point Energies -994.630098 Eh
Sum of electronic and thermal Energies -994.613383 Eh
Sum of electronic and thermal Enthalpies -994.612439 Eh
Sum of electronic and thermal Free Energies -994.673392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3301 -1.3789 2.8850 3.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1303 -122.7312 -138.4182 6.1494 -13.0905 -4.0829

Report data Creative Commons License
This HTML file Creative Commons License