GENERAL INFO

Title: 000035897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24140
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: -1263.78139381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3651 0.6011 -1.0267 1.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1981 -117.1328 -124.2196 2.4360 5.7179 -0.4697

JOB |

Energies

Energy Value Units
SCF Done: -1263.78134833 Eh
Zero-point correction 0.310144 Eh
Thermal correction to Energy 0.329045 Eh
Thermal correction to Enthalpy 0.329989 Eh
Thermal correction to Gibbs Free Energy 0.261529 Eh
Sum of electronic and zero-point Energies -1263.471204 Eh
Sum of electronic and thermal Energies -1263.452303 Eh
Sum of electronic and thermal Enthalpies -1263.451359 Eh
Sum of electronic and thermal Free Energies -1263.519820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3115 0.1121 -1.1992 1.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1821 -119.1831 -121.5839 6.6784 -4.5258 3.3456

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