GENERAL INFO

Title: 000170099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2
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: -883.599871781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7091 1.2864 -1.4073 7.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8913 -134.7261 -121.1170 -8.1513 1.6178 3.9620

JOB |

Energies

Energy Value Units
SCF Done: -883.599837632 Eh
Zero-point correction 0.364037 Eh
Thermal correction to Energy 0.385863 Eh
Thermal correction to Enthalpy 0.386808 Eh
Thermal correction to Gibbs Free Energy 0.308726 Eh
Sum of electronic and zero-point Energies -883.235800 Eh
Sum of electronic and thermal Energies -883.213974 Eh
Sum of electronic and thermal Enthalpies -883.213030 Eh
Sum of electronic and thermal Free Energies -883.291111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7182 -1.7208 -0.7326 7.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1674 -135.5501 -120.3137 -8.7613 1.9809 1.8492

Report data Creative Commons License
This HTML file Creative Commons License