GENERAL INFO

Title: 000141979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26
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: -548.245741159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0231 0.2250 0.0304 0.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2870 -93.4655 -90.5606 -0.7241 -0.1130 -0.5267

JOB |

Energies

Energy Value Units
SCF Done: -548.245738175 Eh
Zero-point correction 0.362749 Eh
Thermal correction to Energy 0.381670 Eh
Thermal correction to Enthalpy 0.382614 Eh
Thermal correction to Gibbs Free Energy 0.311582 Eh
Sum of electronic and zero-point Energies -547.882990 Eh
Sum of electronic and thermal Energies -547.864068 Eh
Sum of electronic and thermal Enthalpies -547.863124 Eh
Sum of electronic and thermal Free Energies -547.934156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0073 0.2262 0.0303 0.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2564 -93.5885 -90.5412 0.0372 -0.3900 -0.5433

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