GENERAL INFO

Title: 000198228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1358.53163490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7651 -1.3297 5.3769 5.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4239 -144.4586 -122.7725 11.1937 -11.8586 -12.2064

JOB |

Energies

Energy Value Units
SCF Done: -1358.53171624 Eh
Zero-point correction 0.285440 Eh
Thermal correction to Energy 0.305598 Eh
Thermal correction to Enthalpy 0.306542 Eh
Thermal correction to Gibbs Free Energy 0.234197 Eh
Sum of electronic and zero-point Energies -1358.246277 Eh
Sum of electronic and thermal Energies -1358.226118 Eh
Sum of electronic and thermal Enthalpies -1358.225174 Eh
Sum of electronic and thermal Free Energies -1358.297519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2482 -2.0244 -5.0605 5.5915

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1151 -141.4309 -122.8223 -9.0246 -10.0910 16.1617

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