GENERAL INFO

Title: 000139981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74054
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: -549.490995556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.1485 0.0000 0.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5587 -91.8309 -92.7793 -0.0001 -0.2372 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -549.491003361 Eh
Zero-point correction 0.389354 Eh
Thermal correction to Energy 0.405484 Eh
Thermal correction to Enthalpy 0.406428 Eh
Thermal correction to Gibbs Free Energy 0.348893 Eh
Sum of electronic and zero-point Energies -549.101650 Eh
Sum of electronic and thermal Energies -549.085520 Eh
Sum of electronic and thermal Enthalpies -549.084576 Eh
Sum of electronic and thermal Free Energies -549.142110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1485 0.0000 0.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5628 -91.8250 -92.7755 -0.0001 -0.2387 0.0001

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