GENERAL INFO

Title: 000078198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -654.962042803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6876 -1.2284 -1.2743 2.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6968 -74.6664 -83.2616 -3.5782 -4.2288 -2.9188

JOB |

Energies

Energy Value Units
SCF Done: -654.962030839 Eh
Zero-point correction 0.284505 Eh
Thermal correction to Energy 0.301840 Eh
Thermal correction to Enthalpy 0.302784 Eh
Thermal correction to Gibbs Free Energy 0.237753 Eh
Sum of electronic and zero-point Energies -654.677526 Eh
Sum of electronic and thermal Energies -654.660191 Eh
Sum of electronic and thermal Enthalpies -654.659247 Eh
Sum of electronic and thermal Free Energies -654.724278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7294 -1.1331 1.3060 2.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3596 -74.7906 -83.3433 3.1763 -4.2991 2.8684

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