GENERAL INFO

Title: 000292108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23N3
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: -1053.08453017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4487 -2.5579 3.3144 4.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6070 -148.6250 -158.2546 -7.6166 -25.7646 8.2767

JOB |

Energies

Energy Value Units
SCF Done: -1053.08456629 Eh
Zero-point correction 0.401450 Eh
Thermal correction to Energy 0.425074 Eh
Thermal correction to Enthalpy 0.426018 Eh
Thermal correction to Gibbs Free Energy 0.346204 Eh
Sum of electronic and zero-point Energies -1052.683117 Eh
Sum of electronic and thermal Energies -1052.659492 Eh
Sum of electronic and thermal Enthalpies -1052.658548 Eh
Sum of electronic and thermal Free Energies -1052.738362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6279 2.1480 -3.5165 4.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9921 -146.1586 -160.7864 6.6289 24.9823 8.5005

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