GENERAL INFO

Title: 000182137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 1 N 1 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: -1094.06750688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0951 4.1548 -1.0703 4.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4225 -105.2716 -97.8506 3.6244 -2.4222 1.1684

JOB |

Energies

Energy Value Units
SCF Done: -1094.06747401 Eh
Zero-point correction 0.261331 Eh
Thermal correction to Energy 0.276531 Eh
Thermal correction to Enthalpy 0.277475 Eh
Thermal correction to Gibbs Free Energy 0.219677 Eh
Sum of electronic and zero-point Energies -1093.806143 Eh
Sum of electronic and thermal Energies -1093.790943 Eh
Sum of electronic and thermal Enthalpies -1093.789999 Eh
Sum of electronic and thermal Free Energies -1093.847797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0630 -4.1287 -1.1972 4.4282

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0041 -103.5384 -98.9067 -3.9919 0.1533 -2.3255

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