GENERAL INFO

Title: 000227182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O3
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: -540.608565229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0071 -3.5694 1.1544 4.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8617 -72.2157 -67.5182 9.2204 2.9393 2.2934

JOB |

Energies

Energy Value Units
SCF Done: -540.608574035 Eh
Zero-point correction 0.253080 Eh
Thermal correction to Energy 0.267750 Eh
Thermal correction to Enthalpy 0.268694 Eh
Thermal correction to Gibbs Free Energy 0.210654 Eh
Sum of electronic and zero-point Energies -540.355494 Eh
Sum of electronic and thermal Energies -540.340824 Eh
Sum of electronic and thermal Enthalpies -540.339880 Eh
Sum of electronic and thermal Free Energies -540.397921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9685 3.5494 -1.2763 4.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6756 -72.3527 -67.5889 -9.1617 -2.7435 2.3514

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