GENERAL INFO

Title: 000031474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 Cl 1 N 4
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: -1451.21684151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0849 2.1589 0.1360 2.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5155 -152.3065 -159.1532 -10.5225 -1.6718 3.6670

JOB |

Energies

Energy Value Units
SCF Done: -1451.21685919 Eh
Zero-point correction 0.346329 Eh
Thermal correction to Energy 0.369059 Eh
Thermal correction to Enthalpy 0.370003 Eh
Thermal correction to Gibbs Free Energy 0.290690 Eh
Sum of electronic and zero-point Energies -1450.870530 Eh
Sum of electronic and thermal Energies -1450.847801 Eh
Sum of electronic and thermal Enthalpies -1450.846856 Eh
Sum of electronic and thermal Free Energies -1450.926169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1999 -2.1269 0.3505 2.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4473 -152.9794 -158.3288 -8.6301 2.8628 -4.3216

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