GENERAL INFO

Title: 000172287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 N 2 O 3
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: -1491.12420390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7817 4.5346 2.5252 5.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9876 -157.2233 -145.2876 -36.6759 -18.7810 0.4453

JOB |

Energies

Energy Value Units
SCF Done: -1491.12415651 Eh
Zero-point correction 0.337375 Eh
Thermal correction to Energy 0.359938 Eh
Thermal correction to Enthalpy 0.360883 Eh
Thermal correction to Gibbs Free Energy 0.280191 Eh
Sum of electronic and zero-point Energies -1490.786782 Eh
Sum of electronic and thermal Energies -1490.764218 Eh
Sum of electronic and thermal Enthalpies -1490.763274 Eh
Sum of electronic and thermal Free Energies -1490.843966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4111 5.3017 -0.8677 5.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1007 -152.0595 -146.8673 41.9992 -6.0578 -3.8181

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