GENERAL INFO

Title: 000018809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13271
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: -460.185359158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8547 1.5580 0.4243 1.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1090 -60.6873 -70.1166 6.9504 0.7416 0.6367

JOB |

Energies

Energy Value Units
SCF Done: -460.185347097 Eh
Zero-point correction 0.214769 Eh
Thermal correction to Energy 0.225503 Eh
Thermal correction to Enthalpy 0.226447 Eh
Thermal correction to Gibbs Free Energy 0.177354 Eh
Sum of electronic and zero-point Energies -459.970578 Eh
Sum of electronic and thermal Energies -459.959844 Eh
Sum of electronic and thermal Enthalpies -459.958900 Eh
Sum of electronic and thermal Free Energies -460.007993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8830 -1.5310 -0.4628 1.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2655 -61.0835 -70.0818 -6.4881 -0.8291 0.8332

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