GENERAL INFO

Title: 000182792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1127.02143096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9548 -3.6367 -0.3811 4.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5555 -152.2622 -158.9064 -9.3922 -2.7694 -5.7921

JOB |

Energies

Energy Value Units
SCF Done: -1127.02142426 Eh
Zero-point correction 0.386816 Eh
Thermal correction to Energy 0.408390 Eh
Thermal correction to Enthalpy 0.409335 Eh
Thermal correction to Gibbs Free Energy 0.334562 Eh
Sum of electronic and zero-point Energies -1126.634608 Eh
Sum of electronic and thermal Energies -1126.613034 Eh
Sum of electronic and thermal Enthalpies -1126.612090 Eh
Sum of electronic and thermal Free Energies -1126.686862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9434 -3.6652 -0.0523 4.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9370 -153.8749 -157.5200 10.6710 -1.6382 6.2506

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