GENERAL INFO

Title: 000055770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 6 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: -1254.75531375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 1.3110 -0.0018 1.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2797 -175.3460 -170.1475 -0.0140 -37.0718 -0.0134

JOB |

Energies

Energy Value Units
SCF Done: -1254.75532094 Eh
Zero-point correction 0.424975 Eh
Thermal correction to Energy 0.452004 Eh
Thermal correction to Enthalpy 0.452948 Eh
Thermal correction to Gibbs Free Energy 0.367089 Eh
Sum of electronic and zero-point Energies -1254.330346 Eh
Sum of electronic and thermal Energies -1254.303317 Eh
Sum of electronic and thermal Enthalpies -1254.302373 Eh
Sum of electronic and thermal Free Energies -1254.388231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 -1.3111 0.0020 1.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4512 -175.3541 -170.9762 0.0115 37.5193 -0.0032

Report data Creative Commons License
This HTML file Creative Commons License