GENERAL INFO

Title: 000290938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO2
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: -1092.80976601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5944 -0.9822 -0.2168 1.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9366 -125.4105 -153.4337 -15.3316 -0.8498 6.4083

JOB |

Energies

Energy Value Units
SCF Done: -1092.80973771 Eh
Zero-point correction 0.378771 Eh
Thermal correction to Energy 0.400335 Eh
Thermal correction to Enthalpy 0.401279 Eh
Thermal correction to Gibbs Free Energy 0.328464 Eh
Sum of electronic and zero-point Energies -1092.430967 Eh
Sum of electronic and thermal Energies -1092.409403 Eh
Sum of electronic and thermal Enthalpies -1092.408459 Eh
Sum of electronic and thermal Free Energies -1092.481274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6221 0.9378 -0.2048 1.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8498 -126.3406 -153.4189 -15.7167 0.9619 -6.3124

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