GENERAL INFO

Title: 000140598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72582
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: -468.839460439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3577 -0.4317 -1.0840 1.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6134 -71.2219 -73.9454 -2.3552 0.8924 -0.4886

JOB |

Energies

Energy Value Units
SCF Done: -468.839429612 Eh
Zero-point correction 0.299987 Eh
Thermal correction to Energy 0.315066 Eh
Thermal correction to Enthalpy 0.316011 Eh
Thermal correction to Gibbs Free Energy 0.258410 Eh
Sum of electronic and zero-point Energies -468.539443 Eh
Sum of electronic and thermal Energies -468.524363 Eh
Sum of electronic and thermal Enthalpies -468.523419 Eh
Sum of electronic and thermal Free Energies -468.581020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3574 0.4882 -1.0604 1.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5836 -71.2568 -73.8992 -2.3414 -1.0048 0.6098

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