GENERAL INFO

Title: 000024945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34
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: -629.201668771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0359 -0.0634 0.0751 0.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6924 -106.4542 -107.0690 0.0263 0.4150 -1.1903

JOB |

Energies

Energy Value Units
SCF Done: -629.201632394 Eh
Zero-point correction 0.463934 Eh
Thermal correction to Energy 0.486439 Eh
Thermal correction to Enthalpy 0.487383 Eh
Thermal correction to Gibbs Free Energy 0.407391 Eh
Sum of electronic and zero-point Energies -628.737699 Eh
Sum of electronic and thermal Energies -628.715193 Eh
Sum of electronic and thermal Enthalpies -628.714249 Eh
Sum of electronic and thermal Free Energies -628.794241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0377 -0.0593 0.0777 0.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6941 -106.5470 -106.9694 -0.0166 0.4465 -1.2036

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