GENERAL INFO

Title: 000294659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO3
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: -1316.91322085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3990 -0.3743 -0.0002 3.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2121 -130.7995 -124.7051 -6.0561 -0.0082 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1316.91327410 Eh
Zero-point correction 0.213423 Eh
Thermal correction to Energy 0.230056 Eh
Thermal correction to Enthalpy 0.231001 Eh
Thermal correction to Gibbs Free Energy 0.168087 Eh
Sum of electronic and zero-point Energies -1316.699851 Eh
Sum of electronic and thermal Energies -1316.683218 Eh
Sum of electronic and thermal Enthalpies -1316.682274 Eh
Sum of electronic and thermal Free Energies -1316.745187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3632 -0.6205 0.0002 3.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7905 -131.5795 -124.7063 -3.0807 -0.0029 0.0006

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