GENERAL INFO

Title: 000136390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69662
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: -390.335841915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1412 -0.1641 -1.3653 1.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7200 -59.3965 -62.0080 0.2056 1.4979 -0.5935

JOB |

Energies

Energy Value Units
SCF Done: -390.335873346 Eh
Zero-point correction 0.244430 Eh
Thermal correction to Energy 0.256745 Eh
Thermal correction to Enthalpy 0.257689 Eh
Thermal correction to Gibbs Free Energy 0.207310 Eh
Sum of electronic and zero-point Energies -390.091444 Eh
Sum of electronic and thermal Energies -390.079128 Eh
Sum of electronic and thermal Enthalpies -390.078184 Eh
Sum of electronic and thermal Free Energies -390.128563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1469 0.2275 -1.3518 1.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7641 -59.3998 -61.9960 -0.0334 -1.5574 0.6843

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