GENERAL INFO

Title: 000111223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -882.382616921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8757 3.3220 0.3468 4.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2692 -134.8961 -121.7285 17.3950 2.2425 0.0820

JOB |

Energies

Energy Value Units
SCF Done: -882.382598328 Eh
Zero-point correction 0.345310 Eh
Thermal correction to Energy 0.364473 Eh
Thermal correction to Enthalpy 0.365417 Eh
Thermal correction to Gibbs Free Energy 0.295460 Eh
Sum of electronic and zero-point Energies -882.037289 Eh
Sum of electronic and thermal Energies -882.018125 Eh
Sum of electronic and thermal Enthalpies -882.017181 Eh
Sum of electronic and thermal Free Energies -882.087138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8207 -3.3492 0.5015 4.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1061 -134.5359 -122.5960 -17.6493 2.2210 3.4148

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