GENERAL INFO

Title: 000076644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24
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: -509.070317656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0512 -0.0004 0.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7383 -84.0622 -83.0354 0.0015 -0.2635 -0.0096

JOB |

Energies

Energy Value Units
SCF Done: -509.070320569 Eh
Zero-point correction 0.342907 Eh
Thermal correction to Energy 0.355972 Eh
Thermal correction to Enthalpy 0.356916 Eh
Thermal correction to Gibbs Free Energy 0.303153 Eh
Sum of electronic and zero-point Energies -508.727413 Eh
Sum of electronic and thermal Energies -508.714349 Eh
Sum of electronic and thermal Enthalpies -508.713404 Eh
Sum of electronic and thermal Free Energies -508.767168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0512 0.0001 0.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7351 -84.0634 -83.0387 0.0001 0.2739 -0.0003

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