GENERAL INFO

Title: 000236778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N2
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: -424.540823063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2014 1.5443 -0.3719 1.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5577 -65.8931 -63.4803 -4.3157 -1.1571 -0.0576

JOB |

Energies

Energy Value Units
SCF Done: -424.540766792 Eh
Zero-point correction 0.253471 Eh
Thermal correction to Energy 0.265592 Eh
Thermal correction to Enthalpy 0.266537 Eh
Thermal correction to Gibbs Free Energy 0.215343 Eh
Sum of electronic and zero-point Energies -424.287295 Eh
Sum of electronic and thermal Energies -424.275174 Eh
Sum of electronic and thermal Enthalpies -424.274230 Eh
Sum of electronic and thermal Free Energies -424.325424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1460 -1.5673 -0.2937 1.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8886 -65.6438 -63.5068 -4.4409 1.4024 0.0629

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