GENERAL INFO

Title: 000025054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -694.229657086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0736 -2.0326 0.7678 2.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2356 -79.2722 -90.8834 -3.1581 1.2632 -2.2340

JOB |

Energies

Energy Value Units
SCF Done: -694.229653868 Eh
Zero-point correction 0.312650 Eh
Thermal correction to Energy 0.330730 Eh
Thermal correction to Enthalpy 0.331675 Eh
Thermal correction to Gibbs Free Energy 0.265810 Eh
Sum of electronic and zero-point Energies -693.917004 Eh
Sum of electronic and thermal Energies -693.898924 Eh
Sum of electronic and thermal Enthalpies -693.897979 Eh
Sum of electronic and thermal Free Energies -693.963844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7033 2.0476 -1.0898 2.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3454 -79.8472 -89.8611 2.3843 -1.4874 -4.0013

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