GENERAL INFO

Title: 000118838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -422.130000272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9091 1.2192 1.4423 5.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3971 -58.3913 -62.2829 4.5441 0.9792 0.8422

JOB |

Energies

Energy Value Units
SCF Done: -422.129975282 Eh
Zero-point correction 0.208478 Eh
Thermal correction to Energy 0.218542 Eh
Thermal correction to Enthalpy 0.219486 Eh
Thermal correction to Gibbs Free Energy 0.171447 Eh
Sum of electronic and zero-point Energies -421.921497 Eh
Sum of electronic and thermal Energies -421.911433 Eh
Sum of electronic and thermal Enthalpies -421.910489 Eh
Sum of electronic and thermal Free Energies -421.958529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6873 -1.2761 2.0159 5.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5190 -59.2822 -62.8201 6.2349 -4.3031 -0.4411

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