GENERAL INFO

Title: 000249404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10ClNO2
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: -1317.86418862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5943 0.7248 -3.6436 5.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0375 -118.3303 -122.3104 3.8444 -19.0782 -8.3291

JOB |

Energies

Energy Value Units
SCF Done: -1317.86418109 Eh
Zero-point correction 0.220501 Eh
Thermal correction to Energy 0.236859 Eh
Thermal correction to Enthalpy 0.237803 Eh
Thermal correction to Gibbs Free Energy 0.175119 Eh
Sum of electronic and zero-point Energies -1317.643680 Eh
Sum of electronic and thermal Energies -1317.627322 Eh
Sum of electronic and thermal Enthalpies -1317.626378 Eh
Sum of electronic and thermal Free Energies -1317.689062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5276 3.2009 2.0066 5.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2555 -112.4201 -128.8131 -18.8111 -11.5662 -2.7033

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