GENERAL INFO

Title: 000080554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -460.198880993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1116 -1.3299 1.2685 1.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5725 -63.0297 -68.6581 -1.8374 -3.3696 -0.5131

JOB |

Energies

Energy Value Units
SCF Done: -460.198896383 Eh
Zero-point correction 0.213905 Eh
Thermal correction to Energy 0.224997 Eh
Thermal correction to Enthalpy 0.225942 Eh
Thermal correction to Gibbs Free Energy 0.176275 Eh
Sum of electronic and zero-point Energies -459.984991 Eh
Sum of electronic and thermal Energies -459.973899 Eh
Sum of electronic and thermal Enthalpies -459.972955 Eh
Sum of electronic and thermal Free Energies -460.022621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0283 -1.7767 -0.4824 1.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6752 -63.7939 -67.7134 -0.6241 -4.1357 -1.7135

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