GENERAL INFO

Title: 000214019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23N
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: -943.672618147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5528 0.0038 0.9223 1.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9022 -129.5892 -134.8294 0.3428 1.7862 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -943.672669156 Eh
Zero-point correction 0.393984 Eh
Thermal correction to Energy 0.413229 Eh
Thermal correction to Enthalpy 0.414173 Eh
Thermal correction to Gibbs Free Energy 0.347119 Eh
Sum of electronic and zero-point Energies -943.278685 Eh
Sum of electronic and thermal Energies -943.259440 Eh
Sum of electronic and thermal Enthalpies -943.258496 Eh
Sum of electronic and thermal Free Energies -943.325550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5703 0.0017 0.9112 1.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1593 -129.5734 -134.7953 0.0459 -1.8546 0.0027

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