GENERAL INFO

Title: 000025161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17702
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: -1263.72750829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8394 5.1577 0.4800 5.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3969 -111.8580 -121.6878 -0.4260 3.8411 -1.7301

JOB |

Energies

Energy Value Units
SCF Done: -1263.72746153 Eh
Zero-point correction 0.306649 Eh
Thermal correction to Energy 0.327384 Eh
Thermal correction to Enthalpy 0.328328 Eh
Thermal correction to Gibbs Free Energy 0.253357 Eh
Sum of electronic and zero-point Energies -1263.420812 Eh
Sum of electronic and thermal Energies -1263.400077 Eh
Sum of electronic and thermal Enthalpies -1263.399133 Eh
Sum of electronic and thermal Free Energies -1263.474105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0832 5.1837 0.8059 5.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3364 -112.0811 -121.6258 -1.4632 3.9631 -1.1044

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