GENERAL INFO

Title: 000061023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -539.379247771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0145 -2.5994 2.1247 3.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2088 -70.4719 -69.4543 -3.1578 1.7270 3.4875

JOB |

Energies

Energy Value Units
SCF Done: -539.379218876 Eh
Zero-point correction 0.227505 Eh
Thermal correction to Energy 0.242149 Eh
Thermal correction to Enthalpy 0.243093 Eh
Thermal correction to Gibbs Free Energy 0.184132 Eh
Sum of electronic and zero-point Energies -539.151714 Eh
Sum of electronic and thermal Energies -539.137070 Eh
Sum of electronic and thermal Enthalpies -539.136126 Eh
Sum of electronic and thermal Free Energies -539.195087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0400 0.3497 -3.3312 3.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2527 -66.5913 -73.5156 0.5931 -3.7172 0.8863

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