GENERAL INFO

Title: 000041199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27564
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: -548.319014174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0955 0.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0032 -90.7685 -90.3391 0.1475 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -548.318925684 Eh
Zero-point correction 0.369780 Eh
Thermal correction to Energy 0.384503 Eh
Thermal correction to Enthalpy 0.385447 Eh
Thermal correction to Gibbs Free Energy 0.329370 Eh
Sum of electronic and zero-point Energies -547.949145 Eh
Sum of electronic and thermal Energies -547.934423 Eh
Sum of electronic and thermal Enthalpies -547.933479 Eh
Sum of electronic and thermal Free Energies -547.989556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0953 0.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0144 -90.7607 -90.3370 -0.1399 0.0000 0.0000

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