GENERAL INFO

Title: 000043923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29062
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: -511.448166101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0784 -0.1225 0.0534 0.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1267 -87.7773 -87.4255 -0.2919 -0.5746 0.0424

JOB |

Energies

Energy Value Units
SCF Done: -511.448169910 Eh
Zero-point correction 0.380470 Eh
Thermal correction to Energy 0.398572 Eh
Thermal correction to Enthalpy 0.399516 Eh
Thermal correction to Gibbs Free Energy 0.332683 Eh
Sum of electronic and zero-point Energies -511.067699 Eh
Sum of electronic and thermal Energies -511.049598 Eh
Sum of electronic and thermal Enthalpies -511.048654 Eh
Sum of electronic and thermal Free Energies -511.115486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0834 0.1191 0.0534 0.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1032 -87.7926 -87.4243 -0.2707 0.5747 -0.0193

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