GENERAL INFO

Title: 000238552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145413
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: -460.180814088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0835 0.3685 -0.3052 0.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2333 -59.4171 -68.4197 1.5841 -1.0026 0.4797

JOB |

Energies

Energy Value Units
SCF Done: -460.180817890 Eh
Zero-point correction 0.213242 Eh
Thermal correction to Energy 0.224740 Eh
Thermal correction to Enthalpy 0.225684 Eh
Thermal correction to Gibbs Free Energy 0.176644 Eh
Sum of electronic and zero-point Energies -459.967576 Eh
Sum of electronic and thermal Energies -459.956078 Eh
Sum of electronic and thermal Enthalpies -459.955134 Eh
Sum of electronic and thermal Free Energies -460.004174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1499 -0.2799 -0.3672 0.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4713 -60.2063 -68.3103 2.5640 1.4020 1.0635

Report data Creative Commons License
This HTML file Creative Commons License