GENERAL INFO

Title: 000056689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 1 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: -1322.62397274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3143 -1.9954 0.6474 4.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7946 -129.9461 -130.8761 -3.0651 -1.3893 0.5593

JOB |

Energies

Energy Value Units
SCF Done: -1322.62398717 Eh
Zero-point correction 0.311620 Eh
Thermal correction to Energy 0.330970 Eh
Thermal correction to Enthalpy 0.331915 Eh
Thermal correction to Gibbs Free Energy 0.259521 Eh
Sum of electronic and zero-point Energies -1322.312367 Eh
Sum of electronic and thermal Energies -1322.293017 Eh
Sum of electronic and thermal Enthalpies -1322.292073 Eh
Sum of electronic and thermal Free Energies -1322.364466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4090 1.7393 0.7418 4.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3085 -129.2830 -130.9647 -2.3989 1.3339 -0.5910

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