GENERAL INFO

Title: 000256414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN2O3
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: -1181.97721764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9338 -0.4352 0.1001 1.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4122 -97.8400 -102.6184 7.3363 3.2020 -2.8124

JOB |

Energies

Energy Value Units
SCF Done: -1181.97723554 Eh
Zero-point correction 0.203167 Eh
Thermal correction to Energy 0.218322 Eh
Thermal correction to Enthalpy 0.219266 Eh
Thermal correction to Gibbs Free Energy 0.158075 Eh
Sum of electronic and zero-point Energies -1181.774068 Eh
Sum of electronic and thermal Energies -1181.758914 Eh
Sum of electronic and thermal Enthalpies -1181.757970 Eh
Sum of electronic and thermal Free Energies -1181.819160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8833 0.5263 0.1204 1.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2743 -96.6052 -102.2505 8.5421 -3.1116 2.6820

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