GENERAL INFO

Title: 000118795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -623.416301488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9750 -2.8112 0.3242 2.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9064 -100.5482 -92.2761 24.4593 -1.6613 -0.5682

JOB |

Energies

Energy Value Units
SCF Done: -623.416297473 Eh
Zero-point correction 0.365552 Eh
Thermal correction to Energy 0.384630 Eh
Thermal correction to Enthalpy 0.385574 Eh
Thermal correction to Gibbs Free Energy 0.314294 Eh
Sum of electronic and zero-point Energies -623.050746 Eh
Sum of electronic and thermal Energies -623.031668 Eh
Sum of electronic and thermal Enthalpies -623.030723 Eh
Sum of electronic and thermal Free Energies -623.102003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9646 -2.8154 -0.3189 2.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7989 -100.7353 -92.3061 -24.5831 -1.6884 0.4091

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