GENERAL INFO

Title: 000192470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 N 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: -1088.74121636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0048 3.2578 -3.7363 5.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6322 -176.6916 -138.2827 6.1845 -11.7677 16.0966

JOB |

Energies

Energy Value Units
SCF Done: -1088.74118701 Eh
Zero-point correction 0.364873 Eh
Thermal correction to Energy 0.386052 Eh
Thermal correction to Enthalpy 0.386996 Eh
Thermal correction to Gibbs Free Energy 0.312112 Eh
Sum of electronic and zero-point Energies -1088.376314 Eh
Sum of electronic and thermal Energies -1088.355135 Eh
Sum of electronic and thermal Enthalpies -1088.354191 Eh
Sum of electronic and thermal Free Energies -1088.429075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8973 -3.5023 3.5371 5.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9008 -178.5791 -137.0326 -6.5674 11.4315 13.4979

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