GENERAL INFO

Title: 000015268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32
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: -589.952022354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0436 0.0080 -0.0733 0.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6034 -99.7912 -99.5010 -0.3735 0.3381 1.0328

JOB |

Energies

Energy Value Units
SCF Done: -589.952041465 Eh
Zero-point correction 0.436386 Eh
Thermal correction to Energy 0.457290 Eh
Thermal correction to Enthalpy 0.458234 Eh
Thermal correction to Gibbs Free Energy 0.383742 Eh
Sum of electronic and zero-point Energies -589.515655 Eh
Sum of electronic and thermal Energies -589.494751 Eh
Sum of electronic and thermal Enthalpies -589.493807 Eh
Sum of electronic and thermal Free Energies -589.568300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0435 -0.0096 -0.0732 0.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6046 -99.8314 -99.4586 -0.3713 -0.3324 -1.0259

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