GENERAL INFO

Title: 000259571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11ClN2O
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: -1336.04733708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1773 3.1049 3.3061 5.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5602 -132.8226 -130.2346 8.8120 8.4145 8.0912

JOB |

Energies

Energy Value Units
SCF Done: -1336.04730151 Eh
Zero-point correction 0.239769 Eh
Thermal correction to Energy 0.256610 Eh
Thermal correction to Enthalpy 0.257554 Eh
Thermal correction to Gibbs Free Energy 0.193040 Eh
Sum of electronic and zero-point Energies -1335.807532 Eh
Sum of electronic and thermal Energies -1335.790692 Eh
Sum of electronic and thermal Enthalpies -1335.789748 Eh
Sum of electronic and thermal Free Energies -1335.854262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0621 4.5891 0.0110 5.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1318 -122.5449 -139.6863 9.6081 0.0691 -0.0088

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