GENERAL INFO

Title: 000016402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -347.241390090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2291 -1.7601 -1.0532 2.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1759 -52.3865 -50.1122 3.1229 -4.9299 -1.9857

JOB |

Energies

Energy Value Units
SCF Done: -347.241373064 Eh
Zero-point correction 0.219382 Eh
Thermal correction to Energy 0.230696 Eh
Thermal correction to Enthalpy 0.231640 Eh
Thermal correction to Gibbs Free Energy 0.182076 Eh
Sum of electronic and zero-point Energies -347.021991 Eh
Sum of electronic and thermal Energies -347.010677 Eh
Sum of electronic and thermal Enthalpies -347.009733 Eh
Sum of electronic and thermal Free Energies -347.059297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2261 -1.7147 1.1287 2.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0465 -52.3140 -50.4802 -3.5081 -4.8224 2.0704

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