GENERAL INFO

Title: 000289851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27Cl2N7
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: -2080.02491031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4059 0.0059 -4.1023 10.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6306 -186.6469 -190.1004 -1.6540 -1.6359 -2.5153

JOB |

Energies

Energy Value Units
SCF Done: -2080.02487522 Eh
Zero-point correction 0.451797 Eh
Thermal correction to Energy 0.480653 Eh
Thermal correction to Enthalpy 0.481597 Eh
Thermal correction to Gibbs Free Energy 0.390158 Eh
Sum of electronic and zero-point Energies -2079.573078 Eh
Sum of electronic and thermal Energies -2079.544222 Eh
Sum of electronic and thermal Enthalpies -2079.543278 Eh
Sum of electronic and thermal Free Energies -2079.634717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5400 3.6678 -0.9172 10.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2912 -186.7213 -192.0230 -1.4331 -5.3995 -3.0239

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