GENERAL INFO

Title: 000274810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O3
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: -1186.41082326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9313 -7.5678 -1.7779 8.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5148 -149.6442 -167.0123 -8.6043 -6.2707 -8.3021

JOB |

Energies

Energy Value Units
SCF Done: -1186.41076567 Eh
Zero-point correction 0.416798 Eh
Thermal correction to Energy 0.440972 Eh
Thermal correction to Enthalpy 0.441916 Eh
Thermal correction to Gibbs Free Energy 0.360067 Eh
Sum of electronic and zero-point Energies -1185.993968 Eh
Sum of electronic and thermal Energies -1185.969794 Eh
Sum of electronic and thermal Enthalpies -1185.968850 Eh
Sum of electronic and thermal Free Energies -1186.050698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9390 -5.0723 -1.7794 8.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6165 -139.6382 -166.8433 -5.7742 -10.0913 -2.7465

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