GENERAL INFO

Title: 000144322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77305
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: -386.447888993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1751 -0.5284 0.8916 1.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2260 -57.5072 -59.4435 0.7092 0.4170 -0.3998

JOB |

Energies

Energy Value Units
SCF Done: -386.447872726 Eh
Zero-point correction 0.243745 Eh
Thermal correction to Energy 0.256123 Eh
Thermal correction to Enthalpy 0.257068 Eh
Thermal correction to Gibbs Free Energy 0.206291 Eh
Sum of electronic and zero-point Energies -386.204128 Eh
Sum of electronic and thermal Energies -386.191749 Eh
Sum of electronic and thermal Enthalpies -386.190805 Eh
Sum of electronic and thermal Free Energies -386.241582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2685 -0.9098 0.1339 1.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2130 -58.1090 -58.9883 0.4271 0.5257 1.0283

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