GENERAL INFO

Title: 000041207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28
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: -587.567008449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1686 0.0000 0.0000 0.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7641 -98.2258 -97.7708 0.0000 0.0000 0.2635

JOB |

Energies

Energy Value Units
SCF Done: -587.567002727 Eh
Zero-point correction 0.393401 Eh
Thermal correction to Energy 0.409603 Eh
Thermal correction to Enthalpy 0.410547 Eh
Thermal correction to Gibbs Free Energy 0.353027 Eh
Sum of electronic and zero-point Energies -587.173602 Eh
Sum of electronic and thermal Energies -587.157400 Eh
Sum of electronic and thermal Enthalpies -587.156455 Eh
Sum of electronic and thermal Free Energies -587.213976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1686 0.0000 0.0000 0.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7607 -98.2246 -97.7721 0.0000 -0.0001 -0.2646

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