GENERAL INFO

Title: 000028454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23070
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: -511.446504829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0544 -0.1452 0.0555 0.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6176 -87.9343 -86.8426 -0.3797 0.3392 -0.3007

JOB |

Energies

Energy Value Units
SCF Done: -511.446501150 Eh
Zero-point correction 0.380910 Eh
Thermal correction to Energy 0.398753 Eh
Thermal correction to Enthalpy 0.399697 Eh
Thermal correction to Gibbs Free Energy 0.333363 Eh
Sum of electronic and zero-point Energies -511.065591 Eh
Sum of electronic and thermal Energies -511.047748 Eh
Sum of electronic and thermal Enthalpies -511.046804 Eh
Sum of electronic and thermal Free Energies -511.113138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0509 -0.1445 0.0605 0.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6357 -87.9236 -86.8198 -0.3773 0.3431 -0.2780

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