GENERAL INFO

Title: 000163978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30
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: -588.759330026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0425 -0.1675 0.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3992 -100.2544 -98.7906 0.0000 0.0000 -0.3731

JOB |

Energies

Energy Value Units
SCF Done: -588.759330298 Eh
Zero-point correction 0.413841 Eh
Thermal correction to Energy 0.432919 Eh
Thermal correction to Enthalpy 0.433863 Eh
Thermal correction to Gibbs Free Energy 0.364891 Eh
Sum of electronic and zero-point Energies -588.345489 Eh
Sum of electronic and thermal Energies -588.326412 Eh
Sum of electronic and thermal Enthalpies -588.325467 Eh
Sum of electronic and thermal Free Energies -588.394439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0427 -0.1675 0.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3992 -100.2560 -98.7783 0.0000 0.0000 -0.3721

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