GENERAL INFO

Title: 000235228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17N
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: -825.906208454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5490 -0.1528 -1.1381 1.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9477 -117.1723 -115.0155 0.1190 1.3215 -0.2496

JOB |

Energies

Energy Value Units
SCF Done: -825.906258489 Eh
Zero-point correction 0.306578 Eh
Thermal correction to Energy 0.323569 Eh
Thermal correction to Enthalpy 0.324513 Eh
Thermal correction to Gibbs Free Energy 0.258801 Eh
Sum of electronic and zero-point Energies -825.599681 Eh
Sum of electronic and thermal Energies -825.582690 Eh
Sum of electronic and thermal Enthalpies -825.581746 Eh
Sum of electronic and thermal Free Energies -825.647458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5199 -0.0018 -1.1618 1.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8837 -117.0778 -115.1873 -0.0215 1.3345 -0.4803

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