GENERAL INFO

Title: 000045605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2
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: -614.843594370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6897 1.0300 0.5398 1.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1091 -80.5735 -94.1278 -10.1606 -4.2895 4.1237

JOB |

Energies

Energy Value Units
SCF Done: -614.843605223 Eh
Zero-point correction 0.283343 Eh
Thermal correction to Energy 0.298256 Eh
Thermal correction to Enthalpy 0.299200 Eh
Thermal correction to Gibbs Free Energy 0.239643 Eh
Sum of electronic and zero-point Energies -614.560262 Eh
Sum of electronic and thermal Energies -614.545349 Eh
Sum of electronic and thermal Enthalpies -614.544405 Eh
Sum of electronic and thermal Free Energies -614.603962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7260 -0.9498 -0.6314 1.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9921 -82.1790 -93.2951 10.0086 5.5373 5.0666

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