GENERAL INFO

Title: 000162000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -809.665475574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2027 1.7783 1.5955 3.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9010 -97.7646 -102.1875 -7.9315 -9.8294 -5.6004

JOB |

Energies

Energy Value Units
SCF Done: -809.665516334 Eh
Zero-point correction 0.350793 Eh
Thermal correction to Energy 0.372710 Eh
Thermal correction to Enthalpy 0.373654 Eh
Thermal correction to Gibbs Free Energy 0.295080 Eh
Sum of electronic and zero-point Energies -809.314723 Eh
Sum of electronic and thermal Energies -809.292806 Eh
Sum of electronic and thermal Enthalpies -809.291862 Eh
Sum of electronic and thermal Free Energies -809.370436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2309 1.6358 1.7046 3.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6013 -96.8125 -102.9086 -7.0022 -10.6268 -5.1071

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