GENERAL INFO

Title: 000259265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2O2
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: -1071.89228942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1402 3.6404 0.2524 6.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9463 -139.3649 -145.4002 16.6533 2.6193 3.4788

JOB |

Energies

Energy Value Units
SCF Done: -1071.89228172 Eh
Zero-point correction 0.385497 Eh
Thermal correction to Energy 0.404953 Eh
Thermal correction to Enthalpy 0.405898 Eh
Thermal correction to Gibbs Free Energy 0.336852 Eh
Sum of electronic and zero-point Energies -1071.506784 Eh
Sum of electronic and thermal Energies -1071.487328 Eh
Sum of electronic and thermal Enthalpies -1071.486384 Eh
Sum of electronic and thermal Free Energies -1071.555430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1199 4.7637 0.2382 6.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6045 -147.9133 -145.3549 21.2318 3.4565 2.7678

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