GENERAL INFO

Title: 000001933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/532
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: -882.445090652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8303 0.5763 0.8713 3.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1601 -116.0942 -131.4247 -3.3432 1.4501 3.7585

JOB |

Energies

Energy Value Units
SCF Done: -882.445088992 Eh
Zero-point correction 0.348574 Eh
Thermal correction to Energy 0.366691 Eh
Thermal correction to Enthalpy 0.367636 Eh
Thermal correction to Gibbs Free Energy 0.300475 Eh
Sum of electronic and zero-point Energies -882.096515 Eh
Sum of electronic and thermal Energies -882.078398 Eh
Sum of electronic and thermal Enthalpies -882.077453 Eh
Sum of electronic and thermal Free Energies -882.144614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5705 -1.6225 -0.6137 3.9696

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9630 -117.9387 -132.2245 5.8613 -1.1462 2.3027

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