GENERAL INFO

Title: 000135378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 3
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: -500.182383307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2533 0.6799 2.1725 2.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5597 -57.5881 -66.4585 -0.2842 2.7827 1.5987

JOB |

Energies

Energy Value Units
SCF Done: -500.182382341 Eh
Zero-point correction 0.202896 Eh
Thermal correction to Energy 0.215559 Eh
Thermal correction to Enthalpy 0.216503 Eh
Thermal correction to Gibbs Free Energy 0.162331 Eh
Sum of electronic and zero-point Energies -499.979486 Eh
Sum of electronic and thermal Energies -499.966824 Eh
Sum of electronic and thermal Enthalpies -499.965879 Eh
Sum of electronic and thermal Free Energies -500.020051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2386 0.7102 -2.1646 2.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4685 -57.5675 -66.5846 0.1185 2.6086 -1.5022

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