GENERAL INFO

Title: 000206444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21N3
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: -937.709161494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3188 0.5957 -0.1130 2.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9504 -118.0173 -134.6045 1.2964 -1.7005 -8.3250

JOB |

Energies

Energy Value Units
SCF Done: -937.709078693 Eh
Zero-point correction 0.366475 Eh
Thermal correction to Energy 0.384695 Eh
Thermal correction to Enthalpy 0.385640 Eh
Thermal correction to Gibbs Free Energy 0.319737 Eh
Sum of electronic and zero-point Energies -937.342603 Eh
Sum of electronic and thermal Energies -937.324383 Eh
Sum of electronic and thermal Enthalpies -937.323439 Eh
Sum of electronic and thermal Free Energies -937.389342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2693 0.7699 -0.0376 2.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2320 -118.0315 -134.6208 2.1627 -2.3238 -8.0921

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