GENERAL INFO

Title: 000039067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -627.974214073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0693 0.0932 0.0710 0.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9798 -106.2783 -103.1692 -0.6037 -0.5863 -0.1712

JOB |

Energies

Energy Value Units
SCF Done: -627.974177553 Eh
Zero-point correction 0.441076 Eh
Thermal correction to Energy 0.462536 Eh
Thermal correction to Enthalpy 0.463481 Eh
Thermal correction to Gibbs Free Energy 0.388581 Eh
Sum of electronic and zero-point Energies -627.533102 Eh
Sum of electronic and thermal Energies -627.511641 Eh
Sum of electronic and thermal Enthalpies -627.510697 Eh
Sum of electronic and thermal Free Energies -627.585597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0688 0.0967 -0.0667 0.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9854 -106.3008 -103.1551 0.6489 -0.5542 0.0384

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