GENERAL INFO

Title: 000132164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 Cl 1 N 3 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: -1395.17904357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3683 -6.6402 -0.4273 7.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3930 -135.3850 -138.2613 -21.8613 -6.5994 -0.8935

JOB |

Energies

Energy Value Units
SCF Done: -1395.17909045 Eh
Zero-point correction 0.342851 Eh
Thermal correction to Energy 0.362739 Eh
Thermal correction to Enthalpy 0.363683 Eh
Thermal correction to Gibbs Free Energy 0.291325 Eh
Sum of electronic and zero-point Energies -1394.836240 Eh
Sum of electronic and thermal Energies -1394.816351 Eh
Sum of electronic and thermal Enthalpies -1394.815407 Eh
Sum of electronic and thermal Free Energies -1394.887765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1405 6.6873 1.0161 7.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4415 -133.3388 -137.7050 -22.4680 2.3254 0.6068

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