GENERAL INFO

Title: 000214175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNO4
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: -1393.29398257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1768 0.4424 2.0052 2.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8255 -127.4637 -122.1872 -0.3805 2.1772 3.7864

JOB |

Energies

Energy Value Units
SCF Done: -1393.29398576 Eh
Zero-point correction 0.238978 Eh
Thermal correction to Energy 0.258229 Eh
Thermal correction to Enthalpy 0.259173 Eh
Thermal correction to Gibbs Free Energy 0.189528 Eh
Sum of electronic and zero-point Energies -1393.055008 Eh
Sum of electronic and thermal Energies -1393.035757 Eh
Sum of electronic and thermal Enthalpies -1393.034813 Eh
Sum of electronic and thermal Free Energies -1393.104458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1647 -1.7735 1.0600 2.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1717 -120.2939 -128.6123 2.3672 -0.3926 -3.0413

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