GENERAL INFO

Title: 000293821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClN2O4
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: -1448.45908855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6471 2.8294 2.5042 5.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0761 -157.2229 -136.7451 -9.3280 -21.7987 1.4468

JOB |

Energies

Energy Value Units
SCF Done: -1448.45909298 Eh
Zero-point correction 0.256176 Eh
Thermal correction to Energy 0.276103 Eh
Thermal correction to Enthalpy 0.277048 Eh
Thermal correction to Gibbs Free Energy 0.202090 Eh
Sum of electronic and zero-point Energies -1448.202917 Eh
Sum of electronic and thermal Energies -1448.182990 Eh
Sum of electronic and thermal Enthalpies -1448.182045 Eh
Sum of electronic and thermal Free Energies -1448.257003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9372 2.8782 -1.7913 5.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0611 -157.3852 -129.0726 6.8369 -20.0992 0.4731

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