GENERAL INFO

Title: 000014254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9453
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: -468.838286001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0657 1.8640 0.6195 1.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4485 -76.6584 -67.8693 7.7403 2.7032 -1.4630

JOB |

Energies

Energy Value Units
SCF Done: -468.838274108 Eh
Zero-point correction 0.300822 Eh
Thermal correction to Energy 0.316071 Eh
Thermal correction to Enthalpy 0.317016 Eh
Thermal correction to Gibbs Free Energy 0.256907 Eh
Sum of electronic and zero-point Energies -468.537452 Eh
Sum of electronic and thermal Energies -468.522203 Eh
Sum of electronic and thermal Enthalpies -468.521259 Eh
Sum of electronic and thermal Free Energies -468.581367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0526 -1.8332 0.7066 1.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3380 -76.5687 -68.0959 7.5917 -3.1041 1.9699

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