GENERAL INFO

Title: 000012743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10586
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: -468.826075405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 1.3430 0.0000 1.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0723 -72.5319 -70.7551 -0.0001 0.0051 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -468.826075434 Eh
Zero-point correction 0.301109 Eh
Thermal correction to Energy 0.316438 Eh
Thermal correction to Enthalpy 0.317382 Eh
Thermal correction to Gibbs Free Energy 0.256996 Eh
Sum of electronic and zero-point Energies -468.524967 Eh
Sum of electronic and thermal Energies -468.509637 Eh
Sum of electronic and thermal Enthalpies -468.508693 Eh
Sum of electronic and thermal Free Energies -468.569080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.3430 0.0000 1.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0723 -72.5923 -70.7551 -0.0001 -0.0072 0.0000

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