GENERAL INFO

Title: 000174470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 7
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: -1263.34144045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5282 1.8620 -1.4638 3.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5989 -152.6632 -158.0999 15.7126 -9.5936 -3.0468

JOB |

Energies

Energy Value Units
SCF Done: -1263.34141937 Eh
Zero-point correction 0.397565 Eh
Thermal correction to Energy 0.423863 Eh
Thermal correction to Enthalpy 0.424807 Eh
Thermal correction to Gibbs Free Energy 0.338802 Eh
Sum of electronic and zero-point Energies -1262.943854 Eh
Sum of electronic and thermal Energies -1262.917557 Eh
Sum of electronic and thermal Enthalpies -1262.916612 Eh
Sum of electronic and thermal Free Energies -1263.002618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5027 1.1792 2.0849 3.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5535 -159.4687 -151.4009 6.6577 17.0827 1.4634

Report data Creative Commons License
This HTML file Creative Commons License