GENERAL INFO

Title: 000017149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11927
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: -274.750785175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0016 0.1712 0.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0816 -46.2325 -45.0804 0.0005 -0.0007 0.0324

JOB |

Energies

Energy Value Units
SCF Done: -274.750787381 Eh
Zero-point correction 0.193003 Eh
Thermal correction to Energy 0.201084 Eh
Thermal correction to Enthalpy 0.202029 Eh
Thermal correction to Gibbs Free Energy 0.160360 Eh
Sum of electronic and zero-point Energies -274.557784 Eh
Sum of electronic and thermal Energies -274.549703 Eh
Sum of electronic and thermal Enthalpies -274.548759 Eh
Sum of electronic and thermal Free Energies -274.590427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0008 -0.1712 0.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0816 -46.2328 -45.0734 -0.0005 0.0007 0.0246

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