GENERAL INFO

Title: 000284931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179552
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: -1432.27873922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7047 0.7358 -1.1641 1.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5845 -149.6745 -142.0251 -10.1771 -4.7329 -6.8312

JOB |

Energies

Energy Value Units
SCF Done: -1432.27870784 Eh
Zero-point correction 0.253350 Eh
Thermal correction to Energy 0.272776 Eh
Thermal correction to Enthalpy 0.273721 Eh
Thermal correction to Gibbs Free Energy 0.201181 Eh
Sum of electronic and zero-point Energies -1432.025358 Eh
Sum of electronic and thermal Energies -1432.005931 Eh
Sum of electronic and thermal Enthalpies -1432.004987 Eh
Sum of electronic and thermal Free Energies -1432.077527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7669 -0.1712 1.3323 1.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2818 -153.5801 -138.0819 9.9207 0.8827 -3.0694

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