GENERAL INFO

Title: 000079650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 Cl 1 N 5 O 2
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: -1732.91037738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8646 -1.2073 0.1765 2.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6313 -165.6517 -183.1275 33.1315 5.4991 5.9398

JOB |

Energies

Energy Value Units
SCF Done: -1732.91032717 Eh
Zero-point correction 0.382156 Eh
Thermal correction to Energy 0.409009 Eh
Thermal correction to Enthalpy 0.409953 Eh
Thermal correction to Gibbs Free Energy 0.321798 Eh
Sum of electronic and zero-point Energies -1732.528171 Eh
Sum of electronic and thermal Energies -1732.501319 Eh
Sum of electronic and thermal Enthalpies -1732.500374 Eh
Sum of electronic and thermal Free Energies -1732.588529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8584 -1.1743 -0.3674 2.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5643 -163.7915 -184.4563 -33.8417 -0.6149 -2.6617

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