GENERAL INFO

Title: 000142554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76299
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: -587.568761338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 -0.0170 0.0016 0.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9659 -97.2262 -96.3591 -0.0459 0.0691 0.1034

JOB |

Energies

Energy Value Units
SCF Done: -587.568707205 Eh
Zero-point correction 0.398129 Eh
Thermal correction to Energy 0.413208 Eh
Thermal correction to Enthalpy 0.414152 Eh
Thermal correction to Gibbs Free Energy 0.356393 Eh
Sum of electronic and zero-point Energies -587.170579 Eh
Sum of electronic and thermal Energies -587.155500 Eh
Sum of electronic and thermal Enthalpies -587.154555 Eh
Sum of electronic and thermal Free Energies -587.212314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 -0.0167 -0.0038 0.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9686 -97.1936 -96.3913 0.0367 0.0771 -0.1951

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