GENERAL INFO

Title: 000121644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 3 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: -1203.30639184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3924 -0.7828 1.6811 12.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3791 -160.6925 -164.8216 -2.4148 0.0550 -5.5096

JOB |

Energies

Energy Value Units
SCF Done: -1203.30645424 Eh
Zero-point correction 0.404674 Eh
Thermal correction to Energy 0.432738 Eh
Thermal correction to Enthalpy 0.433682 Eh
Thermal correction to Gibbs Free Energy 0.341056 Eh
Sum of electronic and zero-point Energies -1202.901780 Eh
Sum of electronic and thermal Energies -1202.873717 Eh
Sum of electronic and thermal Enthalpies -1202.872772 Eh
Sum of electronic and thermal Free Energies -1202.965398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4329 0.3004 1.5293 12.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0284 -164.7980 -161.2873 -4.9243 -0.9592 5.3311

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