GENERAL INFO

Title: 000170336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Cl 1 N 2 O 1
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: -1264.67881302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5443 2.9910 -2.2323 5.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6874 -114.9018 -114.0895 -6.2340 1.1565 -1.5454

JOB |

Energies

Energy Value Units
SCF Done: -1264.67878241 Eh
Zero-point correction 0.314702 Eh
Thermal correction to Energy 0.334746 Eh
Thermal correction to Enthalpy 0.335690 Eh
Thermal correction to Gibbs Free Energy 0.261509 Eh
Sum of electronic and zero-point Energies -1264.364080 Eh
Sum of electronic and thermal Energies -1264.344037 Eh
Sum of electronic and thermal Enthalpies -1264.343093 Eh
Sum of electronic and thermal Free Energies -1264.417273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6468 2.9062 2.1789 5.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6635 -113.8730 -113.8966 4.8308 0.1222 2.1358

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