GENERAL INFO

Title: 000086277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 N 2 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: -1373.39547633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8627 -4.9028 4.2866 6.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5740 -127.2866 -124.2078 6.9405 -0.2827 3.9940

JOB |

Energies

Energy Value Units
SCF Done: -1373.39548203 Eh
Zero-point correction 0.252041 Eh
Thermal correction to Energy 0.271298 Eh
Thermal correction to Enthalpy 0.272242 Eh
Thermal correction to Gibbs Free Energy 0.201549 Eh
Sum of electronic and zero-point Energies -1373.143441 Eh
Sum of electronic and thermal Energies -1373.124184 Eh
Sum of electronic and thermal Enthalpies -1373.123240 Eh
Sum of electronic and thermal Free Energies -1373.193933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8875 3.4037 5.5436 6.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2928 -124.6073 -127.4608 7.5794 4.3566 -4.3719

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