GENERAL INFO

Title: 000257731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23ClN4O3
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: -1602.90272314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8972 4.0639 -1.5249 9.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5023 -167.2868 -157.7965 64.8322 11.9284 -2.4985

JOB |

Energies

Energy Value Units
SCF Done: -1602.90274817 Eh
Zero-point correction 0.391619 Eh
Thermal correction to Energy 0.418243 Eh
Thermal correction to Enthalpy 0.419188 Eh
Thermal correction to Gibbs Free Energy 0.328918 Eh
Sum of electronic and zero-point Energies -1602.511129 Eh
Sum of electronic and thermal Energies -1602.484505 Eh
Sum of electronic and thermal Enthalpies -1602.483561 Eh
Sum of electronic and thermal Free Energies -1602.573830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7757 4.1927 1.8498 9.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8346 -165.2717 -156.9926 -67.5203 4.9840 1.9704

Report data Creative Commons License
This HTML file Creative Commons License