GENERAL INFO

Title: 000086782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58337
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: -390.335842343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4021 -1.1619 1.3708 1.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0644 -57.1052 -61.6428 1.4343 -2.6089 2.3812

JOB |

Energies

Energy Value Units
SCF Done: -390.335752022 Eh
Zero-point correction 0.244708 Eh
Thermal correction to Energy 0.257153 Eh
Thermal correction to Enthalpy 0.258098 Eh
Thermal correction to Gibbs Free Energy 0.205340 Eh
Sum of electronic and zero-point Energies -390.091044 Eh
Sum of electronic and thermal Energies -390.078599 Eh
Sum of electronic and thermal Enthalpies -390.077654 Eh
Sum of electronic and thermal Free Energies -390.130412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3738 -0.6543 -1.6803 1.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9779 -56.1896 -62.7502 -0.5591 -2.8945 -0.5942

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