GENERAL INFO

Title: 000144634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77052
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: -540.587399962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8216 -0.1995 -1.2240 1.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2011 -66.7148 -65.8685 3.4823 1.1603 -0.0688

JOB |

Energies

Energy Value Units
SCF Done: -540.587340071 Eh
Zero-point correction 0.251600 Eh
Thermal correction to Energy 0.266512 Eh
Thermal correction to Enthalpy 0.267456 Eh
Thermal correction to Gibbs Free Energy 0.209999 Eh
Sum of electronic and zero-point Energies -540.335740 Eh
Sum of electronic and thermal Energies -540.320828 Eh
Sum of electronic and thermal Enthalpies -540.319884 Eh
Sum of electronic and thermal Free Energies -540.377341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8680 -0.0580 -1.2071 1.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4079 -65.5819 -65.7972 3.0763 -1.3931 -0.2126

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