GENERAL INFO

Title: 000067291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 3 O 2
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: -1162.00335172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5282 2.9738 -1.6644 4.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8478 -101.8563 -97.7528 0.5764 -0.4880 3.3830

JOB |

Energies

Energy Value Units
SCF Done: -1162.00333231 Eh
Zero-point correction 0.209969 Eh
Thermal correction to Energy 0.226551 Eh
Thermal correction to Enthalpy 0.227496 Eh
Thermal correction to Gibbs Free Energy 0.162698 Eh
Sum of electronic and zero-point Energies -1161.793363 Eh
Sum of electronic and thermal Energies -1161.776781 Eh
Sum of electronic and thermal Enthalpies -1161.775837 Eh
Sum of electronic and thermal Free Energies -1161.840634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5133 3.4041 0.3158 4.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6980 -101.8051 -95.9568 1.4943 -0.6807 0.0728

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