GENERAL INFO

Title: 000264978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166967
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: -882.398888681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0001 -0.0008 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0237 -146.1104 -131.4368 35.4545 -7.8971 3.1366

JOB |

Energies

Energy Value Units
SCF Done: -882.398877021 Eh
Zero-point correction 0.342526 Eh
Thermal correction to Energy 0.363716 Eh
Thermal correction to Enthalpy 0.364661 Eh
Thermal correction to Gibbs Free Energy 0.286722 Eh
Sum of electronic and zero-point Energies -882.056351 Eh
Sum of electronic and thermal Energies -882.035161 Eh
Sum of electronic and thermal Enthalpies -882.034216 Eh
Sum of electronic and thermal Free Energies -882.112155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0000 0.0008 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4412 -147.2765 -131.8549 -33.9279 -9.4139 -4.1853

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