GENERAL INFO

Title: 000003624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -975.027966379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7773 -0.4974 0.0301 1.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1069 -80.1999 -137.9498 15.8306 0.3918 0.5247

JOB |

Energies

Energy Value Units
SCF Done: -975.028007610 Eh
Zero-point correction 0.361177 Eh
Thermal correction to Energy 0.381578 Eh
Thermal correction to Enthalpy 0.382522 Eh
Thermal correction to Gibbs Free Energy 0.312684 Eh
Sum of electronic and zero-point Energies -974.666830 Eh
Sum of electronic and thermal Energies -974.646430 Eh
Sum of electronic and thermal Enthalpies -974.645486 Eh
Sum of electronic and thermal Free Energies -974.715324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7964 -0.0775 0.0535 1.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6326 -82.7697 -137.8871 -13.6229 1.3898 -1.7708

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