GENERAL INFO

Title: 000242783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O
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: -1183.84885945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3305 4.5586 0.1234 5.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8384 -94.3015 -117.0640 -10.1834 -0.2608 0.5389

JOB |

Energies

Energy Value Units
SCF Done: -1183.84884797 Eh
Zero-point correction 0.217171 Eh
Thermal correction to Energy 0.232146 Eh
Thermal correction to Enthalpy 0.233090 Eh
Thermal correction to Gibbs Free Energy 0.173636 Eh
Sum of electronic and zero-point Energies -1183.631677 Eh
Sum of electronic and thermal Energies -1183.616702 Eh
Sum of electronic and thermal Enthalpies -1183.615758 Eh
Sum of electronic and thermal Free Energies -1183.675212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3929 -4.5279 0.0116 5.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6909 -95.3483 -117.0766 12.0656 -0.0284 0.0052

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