GENERAL INFO

Title: 000163261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101036
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: -809.663574080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5916 -0.1127 2.5589 2.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8854 -109.5809 -103.2600 -4.6715 8.3788 0.6312

JOB |

Energies

Energy Value Units
SCF Done: -809.663597830 Eh
Zero-point correction 0.351069 Eh
Thermal correction to Energy 0.372968 Eh
Thermal correction to Enthalpy 0.373913 Eh
Thermal correction to Gibbs Free Energy 0.295108 Eh
Sum of electronic and zero-point Energies -809.312528 Eh
Sum of electronic and thermal Energies -809.290629 Eh
Sum of electronic and thermal Enthalpies -809.289685 Eh
Sum of electronic and thermal Free Energies -809.368490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5770 0.1181 2.5618 2.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8822 -108.6414 -103.5164 -4.5181 9.2264 0.2135

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