GENERAL INFO

Title: 000006403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14
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: -236.695057313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0103 -0.0502 -0.0423 0.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4303 -41.2633 -41.2389 -0.2681 -0.2302 -0.0483

JOB |

Energies

Energy Value Units
SCF Done: -236.695079137 Eh
Zero-point correction 0.184543 Eh
Thermal correction to Energy 0.193019 Eh
Thermal correction to Enthalpy 0.193964 Eh
Thermal correction to Gibbs Free Energy 0.152979 Eh
Sum of electronic and zero-point Energies -236.510536 Eh
Sum of electronic and thermal Energies -236.502060 Eh
Sum of electronic and thermal Enthalpies -236.501115 Eh
Sum of electronic and thermal Free Energies -236.542100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0100 0.0654 -0.0066 0.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4319 -41.2947 -41.2027 0.3516 -0.0307 0.0127

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