GENERAL INFO

Title: 000258139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClN2O3
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: -1218.79742130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6931 -0.4448 -0.7251 1.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3863 -101.7867 -106.8033 6.1611 -1.5135 4.0188

JOB |

Energies

Energy Value Units
SCF Done: -1218.79745001 Eh
Zero-point correction 0.184313 Eh
Thermal correction to Energy 0.199723 Eh
Thermal correction to Enthalpy 0.200667 Eh
Thermal correction to Gibbs Free Energy 0.139101 Eh
Sum of electronic and zero-point Energies -1218.613137 Eh
Sum of electronic and thermal Energies -1218.597727 Eh
Sum of electronic and thermal Enthalpies -1218.596783 Eh
Sum of electronic and thermal Free Energies -1218.658349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6747 -0.6208 -0.6026 1.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6961 -100.2864 -108.2378 5.7066 -3.1208 2.2920

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