GENERAL INFO

Title: 000153806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -784.668851079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3476 -2.7123 0.2346 3.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
17.9878 -85.8510 -113.6642 5.5061 -1.3778 -8.6699

JOB |

Energies

Energy Value Units
SCF Done: -784.668788917 Eh
Zero-point correction 0.327947 Eh
Thermal correction to Energy 0.346534 Eh
Thermal correction to Enthalpy 0.347478 Eh
Thermal correction to Gibbs Free Energy 0.279705 Eh
Sum of electronic and zero-point Energies -784.340842 Eh
Sum of electronic and thermal Energies -784.322255 Eh
Sum of electronic and thermal Enthalpies -784.321311 Eh
Sum of electronic and thermal Free Energies -784.389083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9945 2.2005 -0.3447 2.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
18.6496 -84.3703 -115.8717 -1.2830 1.7410 -3.1475

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