GENERAL INFO

Title: 000200062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 N 2 O 1
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: -1148.16945260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3214 2.7968 -1.7620 3.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4360 -109.6345 -99.3534 -9.7041 -0.1319 -2.5281

JOB |

Energies

Energy Value Units
SCF Done: -1148.16946478 Eh
Zero-point correction 0.257649 Eh
Thermal correction to Energy 0.272314 Eh
Thermal correction to Enthalpy 0.273258 Eh
Thermal correction to Gibbs Free Energy 0.214736 Eh
Sum of electronic and zero-point Energies -1147.911816 Eh
Sum of electronic and thermal Energies -1147.897151 Eh
Sum of electronic and thermal Enthalpies -1147.896207 Eh
Sum of electronic and thermal Free Energies -1147.954729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3069 2.9182 1.5556 3.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7504 -109.2169 -99.5100 10.2322 0.5200 2.9237

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