GENERAL INFO

Title: 000018920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -463.754527833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0892 -0.2784 -0.3413 0.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2629 -66.9277 -73.3890 0.4591 2.2896 0.6681

JOB |

Energies

Energy Value Units
SCF Done: -463.754545587 Eh
Zero-point correction 0.282775 Eh
Thermal correction to Energy 0.295503 Eh
Thermal correction to Enthalpy 0.296447 Eh
Thermal correction to Gibbs Free Energy 0.242685 Eh
Sum of electronic and zero-point Energies -463.471771 Eh
Sum of electronic and thermal Energies -463.459043 Eh
Sum of electronic and thermal Enthalpies -463.458099 Eh
Sum of electronic and thermal Free Energies -463.511861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0797 -0.3066 0.3192 0.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1729 -66.8570 -73.5185 -0.6282 2.1405 -0.1147

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