GENERAL INFO

Title: 000060880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1655.51552155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0989 5.7501 -3.1718 8.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9992 -207.7714 -173.5396 -5.1019 4.4459 -7.9720

JOB |

Energies

Energy Value Units
SCF Done: -1655.51553710 Eh
Zero-point correction 0.345237 Eh
Thermal correction to Energy 0.371064 Eh
Thermal correction to Enthalpy 0.372008 Eh
Thermal correction to Gibbs Free Energy 0.288229 Eh
Sum of electronic and zero-point Energies -1655.170300 Eh
Sum of electronic and thermal Energies -1655.144473 Eh
Sum of electronic and thermal Enthalpies -1655.143529 Eh
Sum of electronic and thermal Free Energies -1655.227308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9733 -3.1989 3.2049 8.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4290 -208.1003 -174.4068 -9.1375 -3.9365 0.4337

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