GENERAL INFO

Title: 000062908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44111
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: -500.183827249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0967 -2.8342 -0.0568 3.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5063 -64.3877 -62.0863 5.0958 2.2131 0.0702

JOB |

Energies

Energy Value Units
SCF Done: -500.183797850 Eh
Zero-point correction 0.202307 Eh
Thermal correction to Energy 0.215188 Eh
Thermal correction to Enthalpy 0.216133 Eh
Thermal correction to Gibbs Free Energy 0.161672 Eh
Sum of electronic and zero-point Energies -499.981491 Eh
Sum of electronic and thermal Energies -499.968610 Eh
Sum of electronic and thermal Enthalpies -499.967665 Eh
Sum of electronic and thermal Free Energies -500.022126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1339 -2.7921 -0.3985 3.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2533 -64.6538 -62.1840 -5.4078 1.4285 -0.5930

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