GENERAL INFO

Title: 000061056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -547.336139169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6038 1.3252 -0.3320 2.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3027 -87.8524 -84.1598 -3.8849 -1.6827 1.0144

JOB |

Energies

Energy Value Units
SCF Done: -547.336180261 Eh
Zero-point correction 0.355589 Eh
Thermal correction to Energy 0.373533 Eh
Thermal correction to Enthalpy 0.374477 Eh
Thermal correction to Gibbs Free Energy 0.308526 Eh
Sum of electronic and zero-point Energies -546.980591 Eh
Sum of electronic and thermal Energies -546.962648 Eh
Sum of electronic and thermal Enthalpies -546.961703 Eh
Sum of electronic and thermal Free Energies -547.027655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6007 -1.2528 0.5531 2.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3733 -87.3483 -84.5946 4.0560 0.9442 1.6076

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