GENERAL INFO

Title: 000043578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 1 N 1 O 2
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: -1319.04056869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7972 -1.9270 1.4469 3.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6499 -140.3497 -120.7583 -10.6991 -11.4550 -2.5514

JOB |

Energies

Energy Value Units
SCF Done: -1319.04062588 Eh
Zero-point correction 0.244447 Eh
Thermal correction to Energy 0.260525 Eh
Thermal correction to Enthalpy 0.261469 Eh
Thermal correction to Gibbs Free Energy 0.198582 Eh
Sum of electronic and zero-point Energies -1318.796179 Eh
Sum of electronic and thermal Energies -1318.780101 Eh
Sum of electronic and thermal Enthalpies -1318.779157 Eh
Sum of electronic and thermal Free Energies -1318.842044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4265 -1.6633 2.0591 3.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7509 -135.5839 -121.7800 -16.0404 -6.6429 4.1320

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