GENERAL INFO

Title: 000250073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23ClN6O
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: -1676.09335920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3003 5.1599 -0.4684 11.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7441 -131.7129 -176.9215 -22.8183 -4.2847 1.0616

JOB |

Energies

Energy Value Units
SCF Done: -1676.09337745 Eh
Zero-point correction 0.409229 Eh
Thermal correction to Energy 0.437658 Eh
Thermal correction to Enthalpy 0.438602 Eh
Thermal correction to Gibbs Free Energy 0.347096 Eh
Sum of electronic and zero-point Energies -1675.684149 Eh
Sum of electronic and thermal Energies -1675.655720 Eh
Sum of electronic and thermal Enthalpies -1675.654775 Eh
Sum of electronic and thermal Free Energies -1675.746282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3819 6.7004 0.1216 11.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5126 -140.9650 -177.2114 -29.7981 -6.0124 0.7011

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