GENERAL INFO

Title: 000192548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 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: -1204.32953737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8679 0.2341 -3.3929 3.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6508 -150.5298 -166.7743 -7.8200 -3.3493 2.4441

JOB |

Energies

Energy Value Units
SCF Done: -1204.32949957 Eh
Zero-point correction 0.415910 Eh
Thermal correction to Energy 0.441670 Eh
Thermal correction to Enthalpy 0.442615 Eh
Thermal correction to Gibbs Free Energy 0.355942 Eh
Sum of electronic and zero-point Energies -1203.913589 Eh
Sum of electronic and thermal Energies -1203.887829 Eh
Sum of electronic and thermal Enthalpies -1203.886885 Eh
Sum of electronic and thermal Free Energies -1203.973558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0055 -0.0103 3.3217 3.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9257 -152.0745 -166.6760 14.2966 -0.3119 -2.2618

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