GENERAL INFO

Title: 000253077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19NO2
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: -1091.56506763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1584 -0.8353 -5.4331 6.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9782 -138.9834 -157.1243 -11.1433 4.3775 0.5005

JOB |

Energies

Energy Value Units
SCF Done: -1091.56502531 Eh
Zero-point correction 0.352022 Eh
Thermal correction to Energy 0.374765 Eh
Thermal correction to Enthalpy 0.375709 Eh
Thermal correction to Gibbs Free Energy 0.297572 Eh
Sum of electronic and zero-point Energies -1091.213003 Eh
Sum of electronic and thermal Energies -1091.190261 Eh
Sum of electronic and thermal Enthalpies -1091.189316 Eh
Sum of electronic and thermal Free Energies -1091.267453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4524 -1.0825 -5.2063 6.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6361 -128.5315 -157.4961 -7.0895 -3.4070 0.0800

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