GENERAL INFO

Title: 000192314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 7 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: -1422.07437478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3496 4.1249 1.4370 4.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8992 -185.7921 -186.3582 -4.3609 15.8815 -2.7896

JOB |

Energies

Energy Value Units
SCF Done: -1422.07432063 Eh
Zero-point correction 0.429932 Eh
Thermal correction to Energy 0.458113 Eh
Thermal correction to Enthalpy 0.459057 Eh
Thermal correction to Gibbs Free Energy 0.368248 Eh
Sum of electronic and zero-point Energies -1421.644389 Eh
Sum of electronic and thermal Energies -1421.616207 Eh
Sum of electronic and thermal Enthalpies -1421.615263 Eh
Sum of electronic and thermal Free Energies -1421.706073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5882 -2.8826 3.7110 4.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2170 -186.8518 -186.6198 -13.1326 -10.1365 1.1361

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