GENERAL INFO

Title: 000299284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClNO3
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: -1394.21326200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5690 6.5329 0.3355 6.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9576 -145.7619 -131.4595 -10.8328 -1.3956 -4.8359

JOB |

Energies

Energy Value Units
SCF Done: -1394.21324772 Eh
Zero-point correction 0.249046 Eh
Thermal correction to Energy 0.266998 Eh
Thermal correction to Enthalpy 0.267942 Eh
Thermal correction to Gibbs Free Energy 0.201312 Eh
Sum of electronic and zero-point Energies -1393.964202 Eh
Sum of electronic and thermal Energies -1393.946250 Eh
Sum of electronic and thermal Enthalpies -1393.945305 Eh
Sum of electronic and thermal Free Energies -1394.011936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0936 -6.6352 0.1795 6.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9755 -146.2126 -131.2280 -14.6573 1.5271 4.4616

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