GENERAL INFO

Title: 000295544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2
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: -613.646113930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2069 0.0000 -1.6966 2.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5027 -90.6581 -91.8560 0.0010 2.0228 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -613.646113304 Eh
Zero-point correction 0.256871 Eh
Thermal correction to Energy 0.271659 Eh
Thermal correction to Enthalpy 0.272604 Eh
Thermal correction to Gibbs Free Energy 0.216239 Eh
Sum of electronic and zero-point Energies -613.389242 Eh
Sum of electronic and thermal Energies -613.374454 Eh
Sum of electronic and thermal Enthalpies -613.373510 Eh
Sum of electronic and thermal Free Energies -613.429874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2086 0.0000 1.6954 2.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5334 -90.6581 -92.1095 0.0000 1.8857 -0.0001

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