GENERAL INFO

Title: 000246404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151704
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: -1393.30118815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6872 2.0870 1.4437 3.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9124 -137.3502 -127.4030 17.5963 0.7180 -0.4300

JOB |

Energies

Energy Value Units
SCF Done: -1393.30117609 Eh
Zero-point correction 0.241060 Eh
Thermal correction to Energy 0.259469 Eh
Thermal correction to Enthalpy 0.260413 Eh
Thermal correction to Gibbs Free Energy 0.191376 Eh
Sum of electronic and zero-point Energies -1393.060116 Eh
Sum of electronic and thermal Energies -1393.041707 Eh
Sum of electronic and thermal Enthalpies -1393.040763 Eh
Sum of electronic and thermal Free Energies -1393.109800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5486 2.2573 -1.3388 3.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3565 -134.8205 -126.7722 -19.0177 0.0838 -0.9371

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