GENERAL INFO

Title: 000014498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -274.748224496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0211 -0.0307 -0.1563 0.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6241 -45.9640 -45.4989 -0.0091 -0.1722 0.2688

JOB |

Energies

Energy Value Units
SCF Done: -274.748222708 Eh
Zero-point correction 0.193243 Eh
Thermal correction to Energy 0.201216 Eh
Thermal correction to Enthalpy 0.202160 Eh
Thermal correction to Gibbs Free Energy 0.161368 Eh
Sum of electronic and zero-point Energies -274.554979 Eh
Sum of electronic and thermal Energies -274.547007 Eh
Sum of electronic and thermal Enthalpies -274.546062 Eh
Sum of electronic and thermal Free Energies -274.586855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0214 -0.0349 -0.1554 0.1607

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6239 -45.9477 -45.5049 -0.0167 -0.1662 0.2836

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