GENERAL INFO

Title: 000008174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -468.830933706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0438 -1.8723 -0.0712 1.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5839 -73.8320 -71.0495 11.8405 0.4474 -0.1226

JOB |

Energies

Energy Value Units
SCF Done: -468.830941859 Eh
Zero-point correction 0.301640 Eh
Thermal correction to Energy 0.316884 Eh
Thermal correction to Enthalpy 0.317829 Eh
Thermal correction to Gibbs Free Energy 0.257807 Eh
Sum of electronic and zero-point Energies -468.529302 Eh
Sum of electronic and thermal Energies -468.514057 Eh
Sum of electronic and thermal Enthalpies -468.513113 Eh
Sum of electronic and thermal Free Energies -468.573134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0354 1.8737 0.0149 1.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4776 -73.9512 -71.0441 -11.8287 -0.0937 -0.0019

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