GENERAL INFO

Title: 000144638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77070
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: -589.933865792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 -0.0920 0.0040 0.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8603 -100.7990 -100.9732 0.0135 0.7861 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -589.933838267 Eh
Zero-point correction 0.436094 Eh
Thermal correction to Energy 0.456430 Eh
Thermal correction to Enthalpy 0.457374 Eh
Thermal correction to Gibbs Free Energy 0.388702 Eh
Sum of electronic and zero-point Energies -589.497745 Eh
Sum of electronic and thermal Energies -589.477408 Eh
Sum of electronic and thermal Enthalpies -589.476464 Eh
Sum of electronic and thermal Free Energies -589.545137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 0.0926 -0.0014 0.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9391 -100.7946 -100.8946 0.0063 -0.7883 0.0013

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