GENERAL INFO

Title: 000064892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 2 O 3
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: -1223.26777335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3009 0.5628 0.7482 1.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7113 -170.6185 -152.5817 9.6403 13.4940 0.0126

JOB |

Energies

Energy Value Units
SCF Done: -1223.26773767 Eh
Zero-point correction 0.397934 Eh
Thermal correction to Energy 0.423200 Eh
Thermal correction to Enthalpy 0.424144 Eh
Thermal correction to Gibbs Free Energy 0.337235 Eh
Sum of electronic and zero-point Energies -1222.869804 Eh
Sum of electronic and thermal Energies -1222.844538 Eh
Sum of electronic and thermal Enthalpies -1222.843594 Eh
Sum of electronic and thermal Free Energies -1222.930503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2894 -0.5798 0.7550 1.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2571 -170.5166 -153.1135 10.2590 -12.6267 -0.4206

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