GENERAL INFO

Title: 000234168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23NO2
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: -1094.00074587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5709 8.8192 1.7759 10.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3675 -158.8398 -160.0970 12.6944 -0.6667 -1.1508

JOB |

Energies

Energy Value Units
SCF Done: -1094.00078775 Eh
Zero-point correction 0.399744 Eh
Thermal correction to Energy 0.423112 Eh
Thermal correction to Enthalpy 0.424056 Eh
Thermal correction to Gibbs Free Energy 0.344811 Eh
Sum of electronic and zero-point Energies -1093.601044 Eh
Sum of electronic and thermal Energies -1093.577676 Eh
Sum of electronic and thermal Enthalpies -1093.576732 Eh
Sum of electronic and thermal Free Energies -1093.655976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6669 -8.9467 0.0191 10.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2811 -162.1951 -159.7004 -10.5342 0.1188 0.6094

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