GENERAL INFO

Title: 000207688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123404
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: -1263.76461921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1862 2.9007 -0.2100 2.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4416 -116.0550 -123.3451 14.1350 3.7583 -0.8030

JOB |

Energies

Energy Value Units
SCF Done: -1263.76456354 Eh
Zero-point correction 0.305561 Eh
Thermal correction to Energy 0.325757 Eh
Thermal correction to Enthalpy 0.326701 Eh
Thermal correction to Gibbs Free Energy 0.256490 Eh
Sum of electronic and zero-point Energies -1263.459003 Eh
Sum of electronic and thermal Energies -1263.438807 Eh
Sum of electronic and thermal Enthalpies -1263.437862 Eh
Sum of electronic and thermal Free Energies -1263.508073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0095 2.8800 0.4450 2.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3980 -114.3493 -123.1584 -15.5273 2.5271 1.3662

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