GENERAL INFO

Title: 000265966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23Cl2N7
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: -2153.72316596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1223 -1.7194 -0.4317 2.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4102 -217.8651 -192.7439 -13.9430 -4.8189 5.9585

JOB |

Energies

Energy Value Units
SCF Done: -2153.72313220 Eh
Zero-point correction 0.420431 Eh
Thermal correction to Energy 0.450414 Eh
Thermal correction to Enthalpy 0.451358 Eh
Thermal correction to Gibbs Free Energy 0.353278 Eh
Sum of electronic and zero-point Energies -2153.302701 Eh
Sum of electronic and thermal Energies -2153.272718 Eh
Sum of electronic and thermal Enthalpies -2153.271774 Eh
Sum of electronic and thermal Free Energies -2153.369854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2507 1.5566 0.4028 2.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6160 -220.8594 -192.8643 11.6394 6.4412 3.1793

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