GENERAL INFO

Title: 000287130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185100
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: -1091.53694969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4183 3.1171 -1.0128 3.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4962 -140.8488 -145.7794 4.1563 -1.3845 -2.4376

JOB |

Energies

Energy Value Units
SCF Done: -1091.53690034 Eh
Zero-point correction 0.353378 Eh
Thermal correction to Energy 0.375390 Eh
Thermal correction to Enthalpy 0.376334 Eh
Thermal correction to Gibbs Free Energy 0.300583 Eh
Sum of electronic and zero-point Energies -1091.183523 Eh
Sum of electronic and thermal Energies -1091.161511 Eh
Sum of electronic and thermal Enthalpies -1091.160567 Eh
Sum of electronic and thermal Free Energies -1091.236317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6232 -3.1207 -0.8893 3.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0699 -140.1460 -145.9096 4.4729 1.0550 2.4019

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