GENERAL INFO

Title: 000047279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1396.61610638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5669 -2.4439 -1.9186 4.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6499 -129.3596 -140.5981 13.1305 1.7082 0.2843

JOB |

Energies

Energy Value Units
SCF Done: -1396.61613992 Eh
Zero-point correction 0.291717 Eh
Thermal correction to Energy 0.312471 Eh
Thermal correction to Enthalpy 0.313416 Eh
Thermal correction to Gibbs Free Energy 0.238268 Eh
Sum of electronic and zero-point Energies -1396.324423 Eh
Sum of electronic and thermal Energies -1396.303669 Eh
Sum of electronic and thermal Enthalpies -1396.302724 Eh
Sum of electronic and thermal Free Energies -1396.377872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5532 2.0471 2.3581 4.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6039 -130.6916 -139.6196 -13.0444 -5.8704 2.1677

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