GENERAL INFO

Title: 000088178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1770.77214907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6864 3.1398 -1.0435 12.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7050 -207.6956 -188.9176 26.0079 -4.9349 -1.0619

JOB |

Energies

Energy Value Units
SCF Done: -1770.77216798 Eh
Zero-point correction 0.385250 Eh
Thermal correction to Energy 0.413393 Eh
Thermal correction to Enthalpy 0.414337 Eh
Thermal correction to Gibbs Free Energy 0.319219 Eh
Sum of electronic and zero-point Energies -1770.386918 Eh
Sum of electronic and thermal Energies -1770.358775 Eh
Sum of electronic and thermal Enthalpies -1770.357831 Eh
Sum of electronic and thermal Free Energies -1770.452949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8286 -2.6128 -0.8938 12.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.7467 -209.6065 -189.0720 30.3706 3.6215 2.2264

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