GENERAL INFO

Title: 000136673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69407
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: -274.721785207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0511 -0.0011 -0.0039 0.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9866 -46.9508 -44.8061 0.0036 -0.3486 -0.0220

JOB |

Energies

Energy Value Units
SCF Done: -274.721785451 Eh
Zero-point correction 0.191938 Eh
Thermal correction to Energy 0.200214 Eh
Thermal correction to Enthalpy 0.201159 Eh
Thermal correction to Gibbs Free Energy 0.159744 Eh
Sum of electronic and zero-point Energies -274.529848 Eh
Sum of electronic and thermal Energies -274.521571 Eh
Sum of electronic and thermal Enthalpies -274.520627 Eh
Sum of electronic and thermal Free Energies -274.562041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0511 0.0003 0.0038 0.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9930 -46.9511 -44.8045 -0.0013 0.3444 -0.0008

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