GENERAL INFO

Title: 000208172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122260
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: -1263.77276927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1854 -0.9802 -0.1780 1.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3534 -118.9044 -124.8498 0.7762 -4.8143 4.0843

JOB |

Energies

Energy Value Units
SCF Done: -1263.77265639 Eh
Zero-point correction 0.309460 Eh
Thermal correction to Energy 0.327820 Eh
Thermal correction to Enthalpy 0.328764 Eh
Thermal correction to Gibbs Free Energy 0.261737 Eh
Sum of electronic and zero-point Energies -1263.463197 Eh
Sum of electronic and thermal Energies -1263.444836 Eh
Sum of electronic and thermal Enthalpies -1263.443892 Eh
Sum of electronic and thermal Free Energies -1263.510920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1240 -0.9828 -0.2143 1.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6711 -118.9124 -124.2441 0.1208 -5.3653 4.4965

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