GENERAL INFO

Title: 000008179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5481
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: -540.574883336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.5499 0.0000 1.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2060 -69.5857 -68.1612 0.0003 -0.1162 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -540.574883325 Eh
Zero-point correction 0.252926 Eh
Thermal correction to Energy 0.267976 Eh
Thermal correction to Enthalpy 0.268920 Eh
Thermal correction to Gibbs Free Energy 0.208440 Eh
Sum of electronic and zero-point Energies -540.321958 Eh
Sum of electronic and thermal Energies -540.306907 Eh
Sum of electronic and thermal Enthalpies -540.305963 Eh
Sum of electronic and thermal Free Energies -540.366444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.5499 0.0000 1.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2059 -69.5964 -68.1613 0.0001 -0.1114 0.0000

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