GENERAL INFO

Title: 000018848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13246
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: -274.721951688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1844 -0.3271 0.0130 0.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4272 -46.1086 -44.2163 -0.6933 0.2530 -0.1927

JOB |

Energies

Energy Value Units
SCF Done: -274.721950441 Eh
Zero-point correction 0.189844 Eh
Thermal correction to Energy 0.199274 Eh
Thermal correction to Enthalpy 0.200218 Eh
Thermal correction to Gibbs Free Energy 0.155548 Eh
Sum of electronic and zero-point Energies -274.532106 Eh
Sum of electronic and thermal Energies -274.522676 Eh
Sum of electronic and thermal Enthalpies -274.521732 Eh
Sum of electronic and thermal Free Energies -274.566403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1784 0.3304 -0.0120 0.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4744 -46.1042 -44.2173 0.6251 -0.2432 -0.2041

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