GENERAL INFO

Title: 000065659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 1 N 2 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: -1263.75617425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2539 -0.2845 -1.2813 4.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7224 -132.7026 -118.8960 -10.2789 0.0103 0.9495

JOB |

Energies

Energy Value Units
SCF Done: -1263.75624808 Eh
Zero-point correction 0.312141 Eh
Thermal correction to Energy 0.330358 Eh
Thermal correction to Enthalpy 0.331302 Eh
Thermal correction to Gibbs Free Energy 0.262691 Eh
Sum of electronic and zero-point Energies -1263.444107 Eh
Sum of electronic and thermal Energies -1263.425890 Eh
Sum of electronic and thermal Enthalpies -1263.424946 Eh
Sum of electronic and thermal Free Energies -1263.493557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0907 -1.1901 1.2939 4.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4829 -137.7619 -118.8149 7.9887 -0.7432 1.1200

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