GENERAL INFO

Title: 000086932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57249
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: -390.325608776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1864 1.2193 0.6594 1.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1085 -58.8040 -58.6167 -0.2330 0.3951 -0.1691

JOB |

Energies

Energy Value Units
SCF Done: -390.325605569 Eh
Zero-point correction 0.244790 Eh
Thermal correction to Energy 0.257370 Eh
Thermal correction to Enthalpy 0.258314 Eh
Thermal correction to Gibbs Free Energy 0.205168 Eh
Sum of electronic and zero-point Energies -390.080816 Eh
Sum of electronic and thermal Energies -390.068236 Eh
Sum of electronic and thermal Enthalpies -390.067292 Eh
Sum of electronic and thermal Free Energies -390.120437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1746 -1.2163 0.6682 1.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1114 -58.8069 -58.6360 -0.2233 -0.4001 0.1882

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