GENERAL INFO

Title: 000140408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72738
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: -390.324299516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0112 1.3737 -0.0118 1.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7015 -59.5213 -57.9942 1.8511 -0.0163 0.0177

JOB |

Energies

Energy Value Units
SCF Done: -390.324299320 Eh
Zero-point correction 0.245330 Eh
Thermal correction to Energy 0.257887 Eh
Thermal correction to Enthalpy 0.258831 Eh
Thermal correction to Gibbs Free Energy 0.205651 Eh
Sum of electronic and zero-point Energies -390.078970 Eh
Sum of electronic and thermal Energies -390.066412 Eh
Sum of electronic and thermal Enthalpies -390.065468 Eh
Sum of electronic and thermal Free Energies -390.118648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0139 -1.3737 0.0035 1.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6942 -59.5983 -57.9940 -1.8417 0.0042 0.0033

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