GENERAL INFO

Title: 000107378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85077
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: -390.331694075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1101 1.8980 0.2521 1.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0721 -64.4942 -56.3638 0.8648 0.2822 0.2466

JOB |

Energies

Energy Value Units
SCF Done: -390.331732228 Eh
Zero-point correction 0.244388 Eh
Thermal correction to Energy 0.256478 Eh
Thermal correction to Enthalpy 0.257422 Eh
Thermal correction to Gibbs Free Energy 0.208372 Eh
Sum of electronic and zero-point Energies -390.087344 Eh
Sum of electronic and thermal Energies -390.075254 Eh
Sum of electronic and thermal Enthalpies -390.074310 Eh
Sum of electronic and thermal Free Energies -390.123360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0990 1.9153 -0.0180 1.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0506 -64.3761 -56.6053 0.8866 0.2243 1.3239

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