GENERAL INFO

Title: 000197322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Cl 1 N 1 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: -1320.49106123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3828 -6.0988 -0.8014 6.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9322 -117.3580 -129.6406 -2.3693 6.5490 3.2601

JOB |

Energies

Energy Value Units
SCF Done: -1320.49111117 Eh
Zero-point correction 0.280141 Eh
Thermal correction to Energy 0.299666 Eh
Thermal correction to Enthalpy 0.300610 Eh
Thermal correction to Gibbs Free Energy 0.230097 Eh
Sum of electronic and zero-point Energies -1320.210970 Eh
Sum of electronic and thermal Energies -1320.191445 Eh
Sum of electronic and thermal Enthalpies -1320.190501 Eh
Sum of electronic and thermal Free Energies -1320.261014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0112 5.7731 -2.3239 6.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4314 -119.0325 -126.3957 -2.3438 -6.5046 -5.6741

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