GENERAL INFO

Title: 000264223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2
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: -460.189797559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3020 3.4511 -1.5044 5.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2776 -73.7102 -64.9766 -13.4780 -5.0474 0.7494

JOB |

Energies

Energy Value Units
SCF Done: -460.189818125 Eh
Zero-point correction 0.210333 Eh
Thermal correction to Energy 0.223578 Eh
Thermal correction to Enthalpy 0.224522 Eh
Thermal correction to Gibbs Free Energy 0.169851 Eh
Sum of electronic and zero-point Energies -459.979485 Eh
Sum of electronic and thermal Energies -459.966241 Eh
Sum of electronic and thermal Enthalpies -459.965296 Eh
Sum of electronic and thermal Free Energies -460.019967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4155 -3.2328 1.7199 5.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7460 -75.1258 -65.2469 14.1878 4.7525 1.2249

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