GENERAL INFO

Title: 000263620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O4
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: -652.660364999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1942 1.3310 1.5320 2.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6486 -74.4960 -78.5093 -4.1158 3.6009 -1.3266

JOB |

Energies

Energy Value Units
SCF Done: -652.660331799 Eh
Zero-point correction 0.239277 Eh
Thermal correction to Energy 0.255635 Eh
Thermal correction to Enthalpy 0.256579 Eh
Thermal correction to Gibbs Free Energy 0.192309 Eh
Sum of electronic and zero-point Energies -652.421055 Eh
Sum of electronic and thermal Energies -652.404697 Eh
Sum of electronic and thermal Enthalpies -652.403752 Eh
Sum of electronic and thermal Free Energies -652.468023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4575 0.9152 -1.4345 2.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3690 -77.8628 -74.9733 4.2796 2.7944 2.7033

Report data Creative Commons License
This HTML file Creative Commons License