GENERAL INFO

Title: 000088539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56457
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: -827.149807286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0346 0.7338 -0.1674 0.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8096 -114.0749 -123.9945 0.4029 0.7826 -1.5153

JOB |

Energies

Energy Value Units
SCF Done: -827.149791050 Eh
Zero-point correction 0.327041 Eh
Thermal correction to Energy 0.345986 Eh
Thermal correction to Enthalpy 0.346931 Eh
Thermal correction to Gibbs Free Energy 0.277130 Eh
Sum of electronic and zero-point Energies -826.822750 Eh
Sum of electronic and thermal Energies -826.803805 Eh
Sum of electronic and thermal Enthalpies -826.802860 Eh
Sum of electronic and thermal Free Energies -826.872661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0284 -0.7492 -0.0667 0.7527

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7580 -113.9216 -124.2590 0.2241 -0.0825 0.1901

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