GENERAL INFO

Title: 000071854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1283.40291805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8052 1.4568 -1.0469 1.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2338 -122.5644 -126.7634 -15.5301 -1.8537 -0.8339

JOB |

Energies

Energy Value Units
SCF Done: -1283.40299433 Eh
Zero-point correction 0.281117 Eh
Thermal correction to Energy 0.300055 Eh
Thermal correction to Enthalpy 0.300999 Eh
Thermal correction to Gibbs Free Energy 0.231060 Eh
Sum of electronic and zero-point Energies -1283.121878 Eh
Sum of electronic and thermal Energies -1283.102940 Eh
Sum of electronic and thermal Enthalpies -1283.101995 Eh
Sum of electronic and thermal Free Energies -1283.171935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0334 1.4589 0.8204 1.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7862 -118.5864 -127.1673 14.1866 -3.9377 0.7728

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