GENERAL INFO

Title: 000284715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28
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: -587.509293598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2600 0.4437 0.1290 0.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5384 -99.7561 -95.9389 -4.2732 -1.0206 1.7407

JOB |

Energies

Energy Value Units
SCF Done: -587.509255727 Eh
Zero-point correction 0.389926 Eh
Thermal correction to Energy 0.409860 Eh
Thermal correction to Enthalpy 0.410804 Eh
Thermal correction to Gibbs Free Energy 0.336929 Eh
Sum of electronic and zero-point Energies -587.119330 Eh
Sum of electronic and thermal Energies -587.099396 Eh
Sum of electronic and thermal Enthalpies -587.098451 Eh
Sum of electronic and thermal Free Energies -587.172326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3939 -0.3304 0.1290 0.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7166 -96.3357 -96.1406 -4.3388 0.2951 -1.8529

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