GENERAL INFO

Title: 000016912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 1
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: -390.331062782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9972 -1.6846 -0.2069 1.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0660 -64.7272 -58.1208 -0.4917 -1.2234 -0.7512

JOB |

Energies

Energy Value Units
SCF Done: -390.331032902 Eh
Zero-point correction 0.244916 Eh
Thermal correction to Energy 0.257195 Eh
Thermal correction to Enthalpy 0.258139 Eh
Thermal correction to Gibbs Free Energy 0.207224 Eh
Sum of electronic and zero-point Energies -390.086116 Eh
Sum of electronic and thermal Energies -390.073838 Eh
Sum of electronic and thermal Enthalpies -390.072894 Eh
Sum of electronic and thermal Free Energies -390.123809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9526 -1.6791 0.3839 1.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0782 -64.4068 -58.4266 0.5986 -1.2536 1.4593

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