GENERAL INFO

Title: 000157476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -937.703508375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2532 1.9555 -1.9946 2.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7700 -131.0663 -137.9898 -5.7767 5.3973 4.4107

JOB |

Energies

Energy Value Units
SCF Done: -937.703519611 Eh
Zero-point correction 0.365511 Eh
Thermal correction to Energy 0.384096 Eh
Thermal correction to Enthalpy 0.385041 Eh
Thermal correction to Gibbs Free Energy 0.319981 Eh
Sum of electronic and zero-point Energies -937.338009 Eh
Sum of electronic and thermal Energies -937.319423 Eh
Sum of electronic and thermal Enthalpies -937.318479 Eh
Sum of electronic and thermal Free Energies -937.383539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3031 1.9227 2.0194 2.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0559 -130.9361 -138.2917 5.4897 5.5852 -4.4107

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