GENERAL INFO

Title: 000077778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55586
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: -274.714896384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1953 0.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2577 -45.2423 -46.3336 0.0004 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -274.714896385 Eh
Zero-point correction 0.189285 Eh
Thermal correction to Energy 0.198493 Eh
Thermal correction to Enthalpy 0.199437 Eh
Thermal correction to Gibbs Free Energy 0.156759 Eh
Sum of electronic and zero-point Energies -274.525611 Eh
Sum of electronic and thermal Energies -274.516403 Eh
Sum of electronic and thermal Enthalpies -274.515459 Eh
Sum of electronic and thermal Free Energies -274.558137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1953 0.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2577 -45.2423 -46.3433 0.0000 0.0000 0.0000

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