GENERAL INFO

Title: 000140218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -511.429535539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1357 -0.0015 -0.0009 0.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9500 -88.1887 -87.0347 0.0059 0.0041 -0.8982

JOB |

Energies

Energy Value Units
SCF Done: -511.429527210 Eh
Zero-point correction 0.380938 Eh
Thermal correction to Energy 0.398430 Eh
Thermal correction to Enthalpy 0.399375 Eh
Thermal correction to Gibbs Free Energy 0.337892 Eh
Sum of electronic and zero-point Energies -511.048589 Eh
Sum of electronic and thermal Energies -511.031097 Eh
Sum of electronic and thermal Enthalpies -511.030153 Eh
Sum of electronic and thermal Free Energies -511.091635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1358 0.0001 0.0002 0.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9505 -88.2033 -87.0204 0.0004 -0.0029 0.8887

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