GENERAL INFO

Title: 000121410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92505
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: -1263.74828883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6984 2.8396 3.6907 4.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3396 -128.1247 -118.8285 -0.3875 -1.5871 11.6560

JOB |

Energies

Energy Value Units
SCF Done: -1263.74816567 Eh
Zero-point correction 0.310749 Eh
Thermal correction to Energy 0.329426 Eh
Thermal correction to Enthalpy 0.330370 Eh
Thermal correction to Gibbs Free Energy 0.260003 Eh
Sum of electronic and zero-point Energies -1263.437416 Eh
Sum of electronic and thermal Energies -1263.418740 Eh
Sum of electronic and thermal Enthalpies -1263.417796 Eh
Sum of electronic and thermal Free Energies -1263.488163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8047 -3.1318 -3.4229 4.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0347 -124.9332 -121.3319 0.3057 0.0885 12.7457

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