GENERAL INFO

Title: 000284281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO3
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: -1319.23763824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1894 5.0796 -0.1224 5.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8856 -126.1284 -121.4095 5.7999 6.4142 6.0539

JOB |

Energies

Energy Value Units
SCF Done: -1319.23756059 Eh
Zero-point correction 0.257058 Eh
Thermal correction to Energy 0.275253 Eh
Thermal correction to Enthalpy 0.276197 Eh
Thermal correction to Gibbs Free Energy 0.208250 Eh
Sum of electronic and zero-point Energies -1318.980503 Eh
Sum of electronic and thermal Energies -1318.962308 Eh
Sum of electronic and thermal Enthalpies -1318.961364 Eh
Sum of electronic and thermal Free Energies -1319.029310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4900 4.2734 -0.4162 5.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9766 -121.5987 -123.1956 -6.7673 7.6643 -2.0209

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