GENERAL INFO

Title: 000041915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 2 O 3
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: -1182.99878437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0192 3.0259 -0.7969 4.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8053 -106.5232 -98.8465 -7.1210 -0.5877 -3.7158

JOB |

Energies

Energy Value Units
SCF Done: -1182.99875838 Eh
Zero-point correction 0.222524 Eh
Thermal correction to Energy 0.239086 Eh
Thermal correction to Enthalpy 0.240030 Eh
Thermal correction to Gibbs Free Energy 0.175390 Eh
Sum of electronic and zero-point Energies -1182.776234 Eh
Sum of electronic and thermal Energies -1182.759672 Eh
Sum of electronic and thermal Enthalpies -1182.758728 Eh
Sum of electronic and thermal Free Energies -1182.823368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8568 3.2212 -0.6080 4.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8785 -106.6595 -99.2399 -10.0683 -1.1159 -4.1758

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