GENERAL INFO

Title: 000206034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22O
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: -468.825218984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1104 0.0355 -1.6163 1.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2079 -68.8731 -74.4289 0.1981 -3.0289 -0.9958

JOB |

Energies

Energy Value Units
SCF Done: -468.825231011 Eh
Zero-point correction 0.299582 Eh
Thermal correction to Energy 0.314800 Eh
Thermal correction to Enthalpy 0.315744 Eh
Thermal correction to Gibbs Free Energy 0.257012 Eh
Sum of electronic and zero-point Energies -468.525649 Eh
Sum of electronic and thermal Energies -468.510431 Eh
Sum of electronic and thermal Enthalpies -468.509487 Eh
Sum of electronic and thermal Free Energies -468.568219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0911 -0.0068 1.6179 1.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1356 -68.9288 -74.4495 -0.1315 -3.0086 1.1275

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