GENERAL INFO

Title: 000282222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191447
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: -882.404369282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0015 0.8801 0.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9433 -161.6977 -116.3121 18.0703 -0.0023 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -882.404337057 Eh
Zero-point correction 0.338874 Eh
Thermal correction to Energy 0.361221 Eh
Thermal correction to Enthalpy 0.362165 Eh
Thermal correction to Gibbs Free Energy 0.286818 Eh
Sum of electronic and zero-point Energies -882.065463 Eh
Sum of electronic and thermal Energies -882.043116 Eh
Sum of electronic and thermal Enthalpies -882.042172 Eh
Sum of electronic and thermal Free Energies -882.117519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0015 -0.8803 0.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0979 -160.5446 -116.2054 -19.3217 0.0024 0.0053

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