GENERAL INFO

Title: 000238833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O4
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: -769.222630618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -1.3497 -0.0005 1.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2689 -88.1601 -105.8561 0.0121 15.3122 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -769.222622474 Eh
Zero-point correction 0.304263 Eh
Thermal correction to Energy 0.322321 Eh
Thermal correction to Enthalpy 0.323266 Eh
Thermal correction to Gibbs Free Energy 0.254790 Eh
Sum of electronic and zero-point Energies -768.918360 Eh
Sum of electronic and thermal Energies -768.900301 Eh
Sum of electronic and thermal Enthalpies -768.899357 Eh
Sum of electronic and thermal Free Energies -768.967833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 1.3497 -0.0010 1.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5134 -87.8066 -105.6121 0.0044 -15.3864 -0.0111

Report data Creative Commons License
This HTML file Creative Commons License