GENERAL INFO

Title: 000044278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -827.138223556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7041 0.5500 -0.3167 4.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4846 -115.3906 -127.1578 2.9557 -1.3283 -10.4717

JOB |

Energies

Energy Value Units
SCF Done: -827.138221466 Eh
Zero-point correction 0.328728 Eh
Thermal correction to Energy 0.347309 Eh
Thermal correction to Enthalpy 0.348254 Eh
Thermal correction to Gibbs Free Energy 0.280370 Eh
Sum of electronic and zero-point Energies -826.809494 Eh
Sum of electronic and thermal Energies -826.790912 Eh
Sum of electronic and thermal Enthalpies -826.789968 Eh
Sum of electronic and thermal Free Energies -826.857852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6896 0.7282 0.0368 4.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4312 -109.3726 -133.0628 -3.5919 0.2660 2.2818

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