GENERAL INFO

Title: 000135427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1127.49067586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6814 -3.3463 -0.0658 7.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9249 -110.3362 -153.2658 -33.6486 -0.5291 -0.5297

JOB |

Energies

Energy Value Units
SCF Done: -1127.49066418 Eh
Zero-point correction 0.397602 Eh
Thermal correction to Energy 0.420702 Eh
Thermal correction to Enthalpy 0.421647 Eh
Thermal correction to Gibbs Free Energy 0.344660 Eh
Sum of electronic and zero-point Energies -1127.093062 Eh
Sum of electronic and thermal Energies -1127.069962 Eh
Sum of electronic and thermal Enthalpies -1127.069018 Eh
Sum of electronic and thermal Free Energies -1127.146004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5184 3.6343 0.2304 7.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8237 -114.4583 -153.2676 30.8441 -0.4356 -0.6175

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