GENERAL INFO

Title: 000088234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 2 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: -1515.39618413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9278 -4.4399 -1.4480 4.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3745 -116.8506 -123.7624 5.9259 6.8176 -8.2293

JOB |

Energies

Energy Value Units
SCF Done: -1515.39619510 Eh
Zero-point correction 0.245338 Eh
Thermal correction to Energy 0.262351 Eh
Thermal correction to Enthalpy 0.263296 Eh
Thermal correction to Gibbs Free Energy 0.197921 Eh
Sum of electronic and zero-point Energies -1515.150858 Eh
Sum of electronic and thermal Energies -1515.133844 Eh
Sum of electronic and thermal Enthalpies -1515.132900 Eh
Sum of electronic and thermal Free Energies -1515.198274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5493 -4.1993 2.1760 4.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9045 -124.0851 -111.8885 13.4833 -0.4526 -2.1495

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