GENERAL INFO

Title: 000088362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56558
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: -539.406658958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2485 2.2363 0.4209 3.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3453 -70.1121 -64.1156 4.7399 0.8447 4.1772

JOB |

Energies

Energy Value Units
SCF Done: -539.406653671 Eh
Zero-point correction 0.229321 Eh
Thermal correction to Energy 0.243715 Eh
Thermal correction to Enthalpy 0.244659 Eh
Thermal correction to Gibbs Free Energy 0.186523 Eh
Sum of electronic and zero-point Energies -539.177333 Eh
Sum of electronic and thermal Energies -539.162938 Eh
Sum of electronic and thermal Enthalpies -539.161994 Eh
Sum of electronic and thermal Free Energies -539.220131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1098 2.9857 -0.3027 3.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8869 -69.0226 -66.6259 3.0350 1.8822 4.5291

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