GENERAL INFO

Title: 000159065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -808.424493640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6192 2.7545 1.8689 3.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1237 -108.1488 -102.0823 0.4125 -0.1050 0.7681

JOB |

Energies

Energy Value Units
SCF Done: -808.424363084 Eh
Zero-point correction 0.333020 Eh
Thermal correction to Energy 0.350997 Eh
Thermal correction to Enthalpy 0.351941 Eh
Thermal correction to Gibbs Free Energy 0.289092 Eh
Sum of electronic and zero-point Energies -808.091343 Eh
Sum of electronic and thermal Energies -808.073366 Eh
Sum of electronic and thermal Enthalpies -808.072422 Eh
Sum of electronic and thermal Free Energies -808.135271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5039 -2.8874 -1.7614 3.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3247 -108.2645 -102.1594 -0.4071 0.2556 0.9082

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