GENERAL INFO

Title: 000154976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 N 2 O 3
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: -1489.94268244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3520 1.5365 1.9265 6.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7483 -136.8191 -151.6976 19.7360 5.0730 13.6091

JOB |

Energies

Energy Value Units
SCF Done: -1489.94269634 Eh
Zero-point correction 0.314239 Eh
Thermal correction to Energy 0.336721 Eh
Thermal correction to Enthalpy 0.337665 Eh
Thermal correction to Gibbs Free Energy 0.260422 Eh
Sum of electronic and zero-point Energies -1489.628458 Eh
Sum of electronic and thermal Energies -1489.605975 Eh
Sum of electronic and thermal Enthalpies -1489.605031 Eh
Sum of electronic and thermal Free Energies -1489.682274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4362 1.1424 -1.9215 6.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4607 -132.2982 -153.3479 -19.8316 2.2479 -12.3727

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