GENERAL INFO

Title: 000282401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N2O
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: -995.654973892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7914 2.6415 0.6241 3.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0306 -139.2576 -129.5401 -9.3499 5.6439 6.4502

JOB |

Energies

Energy Value Units
SCF Done: -995.654932369 Eh
Zero-point correction 0.355103 Eh
Thermal correction to Energy 0.376409 Eh
Thermal correction to Enthalpy 0.377354 Eh
Thermal correction to Gibbs Free Energy 0.302521 Eh
Sum of electronic and zero-point Energies -995.299830 Eh
Sum of electronic and thermal Energies -995.278523 Eh
Sum of electronic and thermal Enthalpies -995.277579 Eh
Sum of electronic and thermal Free Energies -995.352411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9807 -2.2072 1.1854 3.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8044 -139.8650 -127.3044 -10.7030 -3.6808 -3.4188

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