GENERAL INFO

Title: 000144724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28
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: -549.450222271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0002 -0.0308 0.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8427 -91.3649 -93.9504 -0.0948 0.0560 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -549.449904084 Eh
Zero-point correction 0.384080 Eh
Thermal correction to Energy 0.402861 Eh
Thermal correction to Enthalpy 0.403806 Eh
Thermal correction to Gibbs Free Energy 0.340152 Eh
Sum of electronic and zero-point Energies -549.065824 Eh
Sum of electronic and thermal Energies -549.047043 Eh
Sum of electronic and thermal Enthalpies -549.046098 Eh
Sum of electronic and thermal Free Energies -549.109752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0000 -0.0315 0.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8344 -91.3788 -93.9542 -0.0469 -0.0003 -0.0001

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