GENERAL INFO

Title: 000107125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 O 4
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: -1073.69519057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5249 -1.8132 0.6078 1.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7879 -127.4269 -135.8701 -9.7051 7.5554 1.1875

JOB |

Energies

Energy Value Units
SCF Done: -1073.69519393 Eh
Zero-point correction 0.350123 Eh
Thermal correction to Energy 0.372284 Eh
Thermal correction to Enthalpy 0.373228 Eh
Thermal correction to Gibbs Free Energy 0.298766 Eh
Sum of electronic and zero-point Energies -1073.345071 Eh
Sum of electronic and thermal Energies -1073.322910 Eh
Sum of electronic and thermal Enthalpies -1073.321966 Eh
Sum of electronic and thermal Free Energies -1073.396428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5523 1.8119 0.5873 1.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4588 -127.7788 -135.8614 -10.3708 -7.5023 -1.3940

Report data Creative Commons License
This HTML file Creative Commons License