GENERAL INFO

Title: 000030875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26
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: -548.253242507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 0.0059 -0.0047 0.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4313 -92.9522 -86.9531 1.0037 1.1754 1.4628

JOB |

Energies

Energy Value Units
SCF Done: -548.253283721 Eh
Zero-point correction 0.362186 Eh
Thermal correction to Energy 0.380826 Eh
Thermal correction to Enthalpy 0.381771 Eh
Thermal correction to Gibbs Free Energy 0.311743 Eh
Sum of electronic and zero-point Energies -547.891097 Eh
Sum of electronic and thermal Energies -547.872457 Eh
Sum of electronic and thermal Enthalpies -547.871513 Eh
Sum of electronic and thermal Free Energies -547.941540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 0.0042 -0.0061 0.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4413 -91.6830 -88.2164 1.2804 0.8055 2.8566

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