GENERAL INFO

Title: 000137542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70926
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: -548.316704693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0253 0.0774 -0.0472 0.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1570 -90.8878 -89.8172 -0.0038 0.2146 0.0559

JOB |

Energies

Energy Value Units
SCF Done: -548.316731553 Eh
Zero-point correction 0.370867 Eh
Thermal correction to Energy 0.385288 Eh
Thermal correction to Enthalpy 0.386232 Eh
Thermal correction to Gibbs Free Energy 0.330102 Eh
Sum of electronic and zero-point Energies -547.945864 Eh
Sum of electronic and thermal Energies -547.931444 Eh
Sum of electronic and thermal Enthalpies -547.930499 Eh
Sum of electronic and thermal Free Energies -547.986629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0248 -0.0792 -0.0445 0.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1568 -90.8875 -89.8139 -0.0095 -0.2169 -0.0141

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