GENERAL INFO

Title: 000243230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12ClNO3
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: -1432.18179846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8489 0.4321 -1.9956 8.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4346 -144.9289 -130.8226 19.8393 -7.6548 -1.3600

JOB |

Energies

Energy Value Units
SCF Done: -1432.18175144 Eh
Zero-point correction 0.252532 Eh
Thermal correction to Energy 0.271551 Eh
Thermal correction to Enthalpy 0.272495 Eh
Thermal correction to Gibbs Free Energy 0.201773 Eh
Sum of electronic and zero-point Energies -1431.929219 Eh
Sum of electronic and thermal Energies -1431.910201 Eh
Sum of electronic and thermal Enthalpies -1431.909257 Eh
Sum of electronic and thermal Free Energies -1431.979979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8680 -1.2165 -1.5462 8.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0418 -143.7355 -132.5934 21.5302 -0.9950 6.0016

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