GENERAL INFO

Title: 000258682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30Cl2N4
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: -2031.84350846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0121 4.8293 0.0998 4.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0534 -192.5298 -177.6700 9.2017 -2.1347 -5.6294

JOB |

Energies

Energy Value Units
SCF Done: -2031.84348891 Eh
Zero-point correction 0.491360 Eh
Thermal correction to Energy 0.518957 Eh
Thermal correction to Enthalpy 0.519901 Eh
Thermal correction to Gibbs Free Energy 0.428073 Eh
Sum of electronic and zero-point Energies -2031.352129 Eh
Sum of electronic and thermal Energies -2031.324532 Eh
Sum of electronic and thermal Enthalpies -2031.323588 Eh
Sum of electronic and thermal Free Energies -2031.415416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9749 -4.8368 -0.1040 4.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.1929 -191.2251 -177.6673 -8.6585 1.3937 -5.6078

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