GENERAL INFO

Title: 000142728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76144
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: -386.449907793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2350 -0.6786 1.2875 1.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7231 -59.3122 -58.6702 0.3836 -0.5945 0.1703

JOB |

Energies

Energy Value Units
SCF Done: -386.449891269 Eh
Zero-point correction 0.244302 Eh
Thermal correction to Energy 0.256711 Eh
Thermal correction to Enthalpy 0.257655 Eh
Thermal correction to Gibbs Free Energy 0.206482 Eh
Sum of electronic and zero-point Energies -386.205590 Eh
Sum of electronic and thermal Energies -386.193180 Eh
Sum of electronic and thermal Enthalpies -386.192236 Eh
Sum of electronic and thermal Free Energies -386.243409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4888 -1.0072 0.9597 1.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3343 -58.7428 -58.7633 1.3300 -0.2201 -0.0490

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