GENERAL INFO

Title: 000053838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35107
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: -1263.77113657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1331 0.1587 -0.2771 0.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5052 -118.8569 -120.2956 2.0997 -3.5066 -1.7077

JOB |

Energies

Energy Value Units
SCF Done: -1263.77112784 Eh
Zero-point correction 0.310286 Eh
Thermal correction to Energy 0.329656 Eh
Thermal correction to Enthalpy 0.330600 Eh
Thermal correction to Gibbs Free Energy 0.257432 Eh
Sum of electronic and zero-point Energies -1263.460842 Eh
Sum of electronic and thermal Energies -1263.441472 Eh
Sum of electronic and thermal Enthalpies -1263.440528 Eh
Sum of electronic and thermal Free Energies -1263.513696 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1118 -0.3273 -0.0100 0.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0921 -117.5965 -120.7625 5.2535 0.2827 -1.2939

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