GENERAL INFO

Title: 000081818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52702
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: -274.726182842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2814 0.5799 0.0001 0.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8013 -45.5392 -47.7087 -0.9072 -0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -274.726171381 Eh
Zero-point correction 0.190239 Eh
Thermal correction to Energy 0.199541 Eh
Thermal correction to Enthalpy 0.200486 Eh
Thermal correction to Gibbs Free Energy 0.156234 Eh
Sum of electronic and zero-point Energies -274.535932 Eh
Sum of electronic and thermal Energies -274.526630 Eh
Sum of electronic and thermal Enthalpies -274.525686 Eh
Sum of electronic and thermal Free Energies -274.569938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2874 -0.5770 0.0001 0.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8247 -45.5778 -47.7087 -0.9333 0.0002 -0.0003

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