GENERAL INFO

Title: 000140547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72628
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: -390.331768995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2809 1.7996 -0.3003 1.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8840 -59.1494 -59.0155 -5.6691 1.4978 -0.7493

JOB |

Energies

Energy Value Units
SCF Done: -390.331748056 Eh
Zero-point correction 0.244805 Eh
Thermal correction to Energy 0.257051 Eh
Thermal correction to Enthalpy 0.257996 Eh
Thermal correction to Gibbs Free Energy 0.207597 Eh
Sum of electronic and zero-point Energies -390.086944 Eh
Sum of electronic and thermal Energies -390.074697 Eh
Sum of electronic and thermal Enthalpies -390.073752 Eh
Sum of electronic and thermal Free Energies -390.124151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3202 -1.7789 -0.3755 1.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1541 -59.0140 -58.9135 -5.6163 -1.7326 0.8319

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