GENERAL INFO

Title: 000293790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClN2O2
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: -1297.03345848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3981 0.6001 -3.9565 5.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3145 -126.1665 -147.3920 2.2283 7.5442 0.7584

JOB |

Energies

Energy Value Units
SCF Done: -1297.03348482 Eh
Zero-point correction 0.225370 Eh
Thermal correction to Energy 0.242984 Eh
Thermal correction to Enthalpy 0.243928 Eh
Thermal correction to Gibbs Free Energy 0.176763 Eh
Sum of electronic and zero-point Energies -1296.808115 Eh
Sum of electronic and thermal Energies -1296.790501 Eh
Sum of electronic and thermal Enthalpies -1296.789557 Eh
Sum of electronic and thermal Free Energies -1296.856722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9724 -4.3267 -0.0140 5.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7926 -144.8972 -126.6638 4.2294 -0.0359 0.0374

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