GENERAL INFO

Title: 000149697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 3 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: -1238.06515452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1656 -7.6896 -2.8422 8.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0535 -161.9695 -161.9137 -15.4200 -3.6933 4.4456

JOB |

Energies

Energy Value Units
SCF Done: -1238.06511410 Eh
Zero-point correction 0.365116 Eh
Thermal correction to Energy 0.388499 Eh
Thermal correction to Enthalpy 0.389443 Eh
Thermal correction to Gibbs Free Energy 0.311964 Eh
Sum of electronic and zero-point Energies -1237.699998 Eh
Sum of electronic and thermal Energies -1237.676615 Eh
Sum of electronic and thermal Enthalpies -1237.675671 Eh
Sum of electronic and thermal Free Energies -1237.753150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9876 8.2205 0.1612 8.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4002 -159.5939 -165.0577 -15.7749 -1.5436 -4.5857

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