GENERAL INFO

Title: 000277878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177413
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: -995.607702851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5535 3.0068 -1.0813 3.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8901 -131.8436 -133.7509 -11.7621 4.4599 7.3813

JOB |

Energies

Energy Value Units
SCF Done: -995.607710009 Eh
Zero-point correction 0.354908 Eh
Thermal correction to Energy 0.375997 Eh
Thermal correction to Enthalpy 0.376942 Eh
Thermal correction to Gibbs Free Energy 0.303796 Eh
Sum of electronic and zero-point Energies -995.252802 Eh
Sum of electronic and thermal Energies -995.231713 Eh
Sum of electronic and thermal Enthalpies -995.230768 Eh
Sum of electronic and thermal Free Energies -995.303914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6926 2.8125 1.4583 3.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8852 -129.0994 -135.4621 10.6555 6.1267 -6.4872

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