GENERAL INFO

Title: 000256067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155877
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: -540.612853557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8585 1.9769 0.1116 2.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8427 -71.8162 -65.3197 -9.6756 -3.6633 -1.3161

JOB |

Energies

Energy Value Units
SCF Done: -540.612858475 Eh
Zero-point correction 0.253127 Eh
Thermal correction to Energy 0.267512 Eh
Thermal correction to Enthalpy 0.268456 Eh
Thermal correction to Gibbs Free Energy 0.212040 Eh
Sum of electronic and zero-point Energies -540.359732 Eh
Sum of electronic and thermal Energies -540.345346 Eh
Sum of electronic and thermal Enthalpies -540.344402 Eh
Sum of electronic and thermal Free Energies -540.400819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7611 -2.0168 0.1021 2.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6869 -70.5287 -65.3991 -8.9436 3.9339 1.2413

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