GENERAL INFO

Title: 000246353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClNO5
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: -1390.97385347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0408 6.1571 2.5984 7.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0591 -126.7030 -124.3098 18.4876 1.9150 -1.0964

JOB |

Energies

Energy Value Units
SCF Done: -1390.97380833 Eh
Zero-point correction 0.206797 Eh
Thermal correction to Energy 0.224700 Eh
Thermal correction to Enthalpy 0.225644 Eh
Thermal correction to Gibbs Free Energy 0.159998 Eh
Sum of electronic and zero-point Energies -1390.767011 Eh
Sum of electronic and thermal Energies -1390.749109 Eh
Sum of electronic and thermal Enthalpies -1390.748164 Eh
Sum of electronic and thermal Free Energies -1390.813811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0768 6.6513 0.3630 7.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8000 -124.0467 -124.3110 18.1764 -3.1437 1.0404

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