GENERAL INFO

Title: 000138963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71647
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: -390.329049039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9781 -0.7732 -0.9446 2.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7153 -56.4027 -58.9313 -3.8219 -4.0424 0.7847

JOB |

Energies

Energy Value Units
SCF Done: -390.329041029 Eh
Zero-point correction 0.245383 Eh
Thermal correction to Energy 0.257855 Eh
Thermal correction to Enthalpy 0.258800 Eh
Thermal correction to Gibbs Free Energy 0.206033 Eh
Sum of electronic and zero-point Energies -390.083658 Eh
Sum of electronic and thermal Energies -390.071186 Eh
Sum of electronic and thermal Enthalpies -390.070241 Eh
Sum of electronic and thermal Free Energies -390.123008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9698 -0.7999 0.9397 2.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5948 -56.4246 -59.0167 3.9934 -4.0470 -0.6768

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