GENERAL INFO

Title: 000244983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148807
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: -1432.26404517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1921 -1.3586 0.1248 4.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7245 -132.1727 -153.0062 -3.3875 -18.6717 -6.9119

JOB |

Energies

Energy Value Units
SCF Done: -1432.26402309 Eh
Zero-point correction 0.251930 Eh
Thermal correction to Energy 0.271573 Eh
Thermal correction to Enthalpy 0.272518 Eh
Thermal correction to Gibbs Free Energy 0.202269 Eh
Sum of electronic and zero-point Energies -1432.012094 Eh
Sum of electronic and thermal Energies -1431.992450 Eh
Sum of electronic and thermal Enthalpies -1431.991505 Eh
Sum of electronic and thermal Free Energies -1432.061754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2103 -0.3920 1.2462 4.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1747 -153.9257 -132.9654 -16.9375 -4.0093 -8.5025

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