GENERAL INFO

Title: 000083755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -540.589927153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0690 0.0116 1.6395 1.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5932 -59.4034 -76.3088 -0.0314 0.6443 -0.0864

JOB |

Energies

Energy Value Units
SCF Done: -540.589928538 Eh
Zero-point correction 0.252440 Eh
Thermal correction to Energy 0.266388 Eh
Thermal correction to Enthalpy 0.267332 Eh
Thermal correction to Gibbs Free Energy 0.212268 Eh
Sum of electronic and zero-point Energies -540.337489 Eh
Sum of electronic and thermal Energies -540.323541 Eh
Sum of electronic and thermal Enthalpies -540.322596 Eh
Sum of electronic and thermal Free Energies -540.377661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0677 -0.0034 1.6396 1.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5939 -59.4028 -76.3475 0.0155 -0.6551 0.0061

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