GENERAL INFO

Title: 000058571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 1
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: -903.299251887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2371 -1.8514 -0.1844 1.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8376 -121.5881 -139.7545 -1.7234 0.4721 1.5822

JOB |

Energies

Energy Value Units
SCF Done: -903.299262120 Eh
Zero-point correction 0.344366 Eh
Thermal correction to Energy 0.361827 Eh
Thermal correction to Enthalpy 0.362771 Eh
Thermal correction to Gibbs Free Energy 0.299864 Eh
Sum of electronic and zero-point Energies -902.954896 Eh
Sum of electronic and thermal Energies -902.937435 Eh
Sum of electronic and thermal Enthalpies -902.936491 Eh
Sum of electronic and thermal Free Energies -902.999398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2659 1.8510 0.1435 1.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8334 -121.5762 -139.8128 1.6521 -0.5111 1.1958

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