GENERAL INFO

Title: 000232542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139039
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: -460.224501516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3824 -1.7455 -0.5228 2.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4481 -64.8354 -70.0396 -0.2988 0.2647 2.1951

JOB |

Energies

Energy Value Units
SCF Done: -460.224505076 Eh
Zero-point correction 0.214507 Eh
Thermal correction to Energy 0.225788 Eh
Thermal correction to Enthalpy 0.226732 Eh
Thermal correction to Gibbs Free Energy 0.177139 Eh
Sum of electronic and zero-point Energies -460.009998 Eh
Sum of electronic and thermal Energies -459.998717 Eh
Sum of electronic and thermal Enthalpies -459.997773 Eh
Sum of electronic and thermal Free Energies -460.047366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4157 1.7106 0.5490 2.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7947 -64.9519 -69.9995 -0.0776 -0.2536 2.2357

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