GENERAL INFO

Title: 000264941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2
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: -882.475456231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0440 0.1769 -0.0686 2.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3885 -111.6303 -138.5400 2.7615 2.0791 7.0110

JOB |

Energies

Energy Value Units
SCF Done: -882.475456544 Eh
Zero-point correction 0.347363 Eh
Thermal correction to Energy 0.366276 Eh
Thermal correction to Enthalpy 0.367220 Eh
Thermal correction to Gibbs Free Energy 0.299342 Eh
Sum of electronic and zero-point Energies -882.128094 Eh
Sum of electronic and thermal Energies -882.109180 Eh
Sum of electronic and thermal Enthalpies -882.108236 Eh
Sum of electronic and thermal Free Energies -882.176115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0409 0.2099 -0.0711 2.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2932 -112.1036 -138.1248 2.9257 2.3189 7.6975

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