GENERAL INFO

Title: 000036076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -1337.50837884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3402 0.3147 -2.1546 2.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5030 -116.3783 -128.1050 -6.0502 -18.8903 12.9913

JOB |

Energies

Energy Value Units
SCF Done: -1337.50840310 Eh
Zero-point correction 0.277680 Eh
Thermal correction to Energy 0.296190 Eh
Thermal correction to Enthalpy 0.297134 Eh
Thermal correction to Gibbs Free Energy 0.228279 Eh
Sum of electronic and zero-point Energies -1337.230723 Eh
Sum of electronic and thermal Energies -1337.212213 Eh
Sum of electronic and thermal Enthalpies -1337.211269 Eh
Sum of electronic and thermal Free Energies -1337.280125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1151 0.7361 -2.0745 2.2042

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3604 -123.3742 -122.3654 -6.5672 -22.5293 9.4675

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