GENERAL INFO

Title: 000007720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4160
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: -390.329118327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8375 -0.7087 0.7100 2.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3286 -57.0485 -56.7435 0.5947 -2.9149 -2.1435

JOB |

Energies

Energy Value Units
SCF Done: -390.329109265 Eh
Zero-point correction 0.245567 Eh
Thermal correction to Energy 0.257949 Eh
Thermal correction to Enthalpy 0.258893 Eh
Thermal correction to Gibbs Free Energy 0.206459 Eh
Sum of electronic and zero-point Energies -390.083542 Eh
Sum of electronic and thermal Energies -390.071160 Eh
Sum of electronic and thermal Enthalpies -390.070216 Eh
Sum of electronic and thermal Free Energies -390.122650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8242 -0.7400 -0.7124 2.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3266 -56.9953 -56.8391 -0.7995 -3.0317 2.1125

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