GENERAL INFO

Title: 000266872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N
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: -827.136609597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8337 0.7894 0.0301 1.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5336 -112.0549 -128.0258 3.3478 -5.0889 3.8667

JOB |

Energies

Energy Value Units
SCF Done: -827.136588419 Eh
Zero-point correction 0.330153 Eh
Thermal correction to Energy 0.347844 Eh
Thermal correction to Enthalpy 0.348788 Eh
Thermal correction to Gibbs Free Energy 0.280749 Eh
Sum of electronic and zero-point Energies -826.806436 Eh
Sum of electronic and thermal Energies -826.788744 Eh
Sum of electronic and thermal Enthalpies -826.787800 Eh
Sum of electronic and thermal Free Energies -826.855840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7982 0.8254 -0.0246 1.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5623 -112.0907 -127.9897 -3.4709 -5.3644 -3.4152

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