GENERAL INFO

Title: 000042451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 N 1 O 3
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: -1316.80826203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8174 -4.2703 0.4798 4.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8871 -131.4495 -116.8526 13.7712 -3.7594 3.6246

JOB |

Energies

Energy Value Units
SCF Done: -1316.80823058 Eh
Zero-point correction 0.213579 Eh
Thermal correction to Energy 0.229808 Eh
Thermal correction to Enthalpy 0.230752 Eh
Thermal correction to Gibbs Free Energy 0.167729 Eh
Sum of electronic and zero-point Energies -1316.594651 Eh
Sum of electronic and thermal Energies -1316.578423 Eh
Sum of electronic and thermal Enthalpies -1316.577479 Eh
Sum of electronic and thermal Free Energies -1316.640501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3016 -4.1604 0.3699 4.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4423 -128.3589 -115.8325 -15.9887 -0.2195 0.5863

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