GENERAL INFO

Title: 000208951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 3 O 2
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: -1241.43195507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2670 2.6341 -2.6120 3.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5023 -160.6605 -170.9876 19.9300 -8.0749 7.0538

JOB |

Energies

Energy Value Units
SCF Done: -1241.43192228 Eh
Zero-point correction 0.419112 Eh
Thermal correction to Energy 0.442955 Eh
Thermal correction to Enthalpy 0.443900 Eh
Thermal correction to Gibbs Free Energy 0.362954 Eh
Sum of electronic and zero-point Energies -1241.012810 Eh
Sum of electronic and thermal Energies -1240.988967 Eh
Sum of electronic and thermal Enthalpies -1240.988023 Eh
Sum of electronic and thermal Free Energies -1241.068968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3987 2.3912 -2.7726 3.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8482 -160.2122 -170.3808 19.4124 -9.7999 4.6645

Report data Creative Commons License
This HTML file Creative Commons License