GENERAL INFO

Title: 000094180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61928
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: -539.444673679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1274 -2.4460 -0.1742 2.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4942 -69.5318 -69.0173 -8.4454 1.5866 -1.3868

JOB |

Energies

Energy Value Units
SCF Done: -539.444677182 Eh
Zero-point correction 0.231224 Eh
Thermal correction to Energy 0.245013 Eh
Thermal correction to Enthalpy 0.245957 Eh
Thermal correction to Gibbs Free Energy 0.189238 Eh
Sum of electronic and zero-point Energies -539.213453 Eh
Sum of electronic and thermal Energies -539.199664 Eh
Sum of electronic and thermal Enthalpies -539.198720 Eh
Sum of electronic and thermal Free Energies -539.255439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1302 -2.4489 0.1254 2.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4723 -69.5063 -68.9996 8.6417 1.7228 1.1065

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