GENERAL INFO

Title: 000264501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O4
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: -807.267938604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9808 2.5958 3.2843 5.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7326 -111.0623 -102.7765 -4.6295 -1.2968 -6.2603

JOB |

Energies

Energy Value Units
SCF Done: -807.267999321 Eh
Zero-point correction 0.311120 Eh
Thermal correction to Energy 0.327646 Eh
Thermal correction to Enthalpy 0.328590 Eh
Thermal correction to Gibbs Free Energy 0.267437 Eh
Sum of electronic and zero-point Energies -806.956879 Eh
Sum of electronic and thermal Energies -806.940353 Eh
Sum of electronic and thermal Enthalpies -806.939409 Eh
Sum of electronic and thermal Free Energies -807.000562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0452 2.7724 -3.0741 5.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1204 -111.8200 -102.1847 5.0129 -1.2904 5.7236

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