GENERAL INFO

Title: 000056415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 1 O 1
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: -1167.85494756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0720 1.2604 -0.0101 1.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3177 -111.1339 -115.8792 9.6258 -0.0438 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -1167.85495591 Eh
Zero-point correction 0.228581 Eh
Thermal correction to Energy 0.243071 Eh
Thermal correction to Enthalpy 0.244015 Eh
Thermal correction to Gibbs Free Energy 0.186500 Eh
Sum of electronic and zero-point Energies -1167.626375 Eh
Sum of electronic and thermal Energies -1167.611885 Eh
Sum of electronic and thermal Enthalpies -1167.610941 Eh
Sum of electronic and thermal Free Energies -1167.668456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 1.2626 0.0103 1.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3230 -112.5528 -115.8794 -8.0460 -0.0482 -0.0093

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