GENERAL INFO

Title: 000238551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145408
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: -460.186907546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1069 -0.6664 0.2159 0.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3516 -60.5303 -66.6581 -0.6959 -0.2603 -1.9154

JOB |

Energies

Energy Value Units
SCF Done: -460.186952948 Eh
Zero-point correction 0.212743 Eh
Thermal correction to Energy 0.224694 Eh
Thermal correction to Enthalpy 0.225638 Eh
Thermal correction to Gibbs Free Energy 0.175783 Eh
Sum of electronic and zero-point Energies -459.974209 Eh
Sum of electronic and thermal Energies -459.962259 Eh
Sum of electronic and thermal Enthalpies -459.961314 Eh
Sum of electronic and thermal Free Energies -460.011170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0325 -0.6991 -0.1129 0.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1106 -60.3127 -67.0932 1.4311 -0.2767 0.9438

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