GENERAL INFO

Title: 000079532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 N 2
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: -386.495759717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3269 0.2368 1.4537 1.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5262 -55.9012 -58.3431 -1.4001 -0.8815 0.1802

JOB |

Energies

Energy Value Units
SCF Done: -386.495771271 Eh
Zero-point correction 0.245070 Eh
Thermal correction to Energy 0.257513 Eh
Thermal correction to Enthalpy 0.258457 Eh
Thermal correction to Gibbs Free Energy 0.207284 Eh
Sum of electronic and zero-point Energies -386.250702 Eh
Sum of electronic and thermal Energies -386.238258 Eh
Sum of electronic and thermal Enthalpies -386.237314 Eh
Sum of electronic and thermal Free Energies -386.288487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2941 0.1377 -1.4958 1.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5104 -56.1418 -58.2324 1.1464 1.4029 0.7272

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