GENERAL INFO

Title: 000138917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28
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: -549.470606353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0003 -0.0011 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6888 -91.0443 -94.2526 -0.2980 0.0045 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -549.470506916 Eh
Zero-point correction 0.384160 Eh
Thermal correction to Energy 0.403577 Eh
Thermal correction to Enthalpy 0.404521 Eh
Thermal correction to Gibbs Free Energy 0.339011 Eh
Sum of electronic and zero-point Energies -549.086347 Eh
Sum of electronic and thermal Energies -549.066930 Eh
Sum of electronic and thermal Enthalpies -549.065986 Eh
Sum of electronic and thermal Free Energies -549.131496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0002 -0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6452 -91.0910 -94.2523 -0.2665 0.0001 0.0021

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