GENERAL INFO

Title: 000084226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55036
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: -882.400064332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9989 -2.6032 -2.1465 3.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2576 -144.3754 -116.0398 9.5325 5.3323 -7.6244

JOB |

Energies

Energy Value Units
SCF Done: -882.400045953 Eh
Zero-point correction 0.345675 Eh
Thermal correction to Energy 0.364557 Eh
Thermal correction to Enthalpy 0.365501 Eh
Thermal correction to Gibbs Free Energy 0.294337 Eh
Sum of electronic and zero-point Energies -882.054371 Eh
Sum of electronic and thermal Energies -882.035489 Eh
Sum of electronic and thermal Enthalpies -882.034545 Eh
Sum of electronic and thermal Free Energies -882.105709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9938 2.6143 -2.1350 3.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8506 -145.1513 -115.7421 9.0134 -4.2733 7.9193

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