GENERAL INFO

Title: 000266646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18ClN3O3
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: -1431.11305291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0780 5.8271 -1.8586 7.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0722 -131.2795 -138.0752 -26.4927 2.1320 0.9084

JOB |

Energies

Energy Value Units
SCF Done: -1431.11308879 Eh
Zero-point correction 0.312886 Eh
Thermal correction to Energy 0.334716 Eh
Thermal correction to Enthalpy 0.335660 Eh
Thermal correction to Gibbs Free Energy 0.260189 Eh
Sum of electronic and zero-point Energies -1430.800203 Eh
Sum of electronic and thermal Energies -1430.778373 Eh
Sum of electronic and thermal Enthalpies -1430.777429 Eh
Sum of electronic and thermal Free Energies -1430.852900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6287 -6.1895 -1.8594 7.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7751 -128.1947 -137.5841 -25.9418 -2.6808 0.1126

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