GENERAL INFO

Title: 000138027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70530
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: -548.245103231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1437 -0.1155 -0.1671 0.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9655 -87.3327 -90.6998 -5.1811 -0.2400 -0.1456

JOB |

Energies

Energy Value Units
SCF Done: -548.245024430 Eh
Zero-point correction 0.362707 Eh
Thermal correction to Energy 0.380710 Eh
Thermal correction to Enthalpy 0.381655 Eh
Thermal correction to Gibbs Free Energy 0.314283 Eh
Sum of electronic and zero-point Energies -547.882318 Eh
Sum of electronic and thermal Energies -547.864314 Eh
Sum of electronic and thermal Enthalpies -547.863370 Eh
Sum of electronic and thermal Free Energies -547.930741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1513 -0.1026 0.1686 0.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4915 -86.8736 -90.6953 5.0957 -0.4912 -0.0849

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