GENERAL INFO

Title: 000035935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 1 N 1 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: -1168.01765935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6986 3.0267 -0.0191 4.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2305 -107.2413 -105.2904 4.2624 0.3799 0.4270

JOB |

Energies

Energy Value Units
SCF Done: -1168.01768444 Eh
Zero-point correction 0.241803 Eh
Thermal correction to Energy 0.258161 Eh
Thermal correction to Enthalpy 0.259105 Eh
Thermal correction to Gibbs Free Energy 0.195589 Eh
Sum of electronic and zero-point Energies -1167.775881 Eh
Sum of electronic and thermal Energies -1167.759523 Eh
Sum of electronic and thermal Enthalpies -1167.758579 Eh
Sum of electronic and thermal Free Energies -1167.822096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5661 -3.1397 -0.0186 4.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6245 -106.4669 -105.3154 2.9624 0.1225 -0.5330

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