GENERAL INFO

Title: 000145153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 2 O 2
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: -1149.22080491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7399 2.0969 0.0119 2.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5520 -154.3326 -154.2582 5.9877 12.8643 12.1980

JOB |

Energies

Energy Value Units
SCF Done: -1149.22072038 Eh
Zero-point correction 0.410524 Eh
Thermal correction to Energy 0.435994 Eh
Thermal correction to Enthalpy 0.436938 Eh
Thermal correction to Gibbs Free Energy 0.350797 Eh
Sum of electronic and zero-point Energies -1148.810197 Eh
Sum of electronic and thermal Energies -1148.784727 Eh
Sum of electronic and thermal Enthalpies -1148.783782 Eh
Sum of electronic and thermal Free Energies -1148.869923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6778 1.5060 1.4891 2.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7401 -141.5540 -166.4461 -13.5939 3.1928 0.4921

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