GENERAL INFO

Title: 000105747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 1 O 4
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: -1202.84749665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3999 -1.2542 -0.0679 2.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1193 -97.0672 -101.0020 16.8919 6.6536 -2.9723

JOB |

Energies

Energy Value Units
SCF Done: -1202.84749444 Eh
Zero-point correction 0.207260 Eh
Thermal correction to Energy 0.224592 Eh
Thermal correction to Enthalpy 0.225536 Eh
Thermal correction to Gibbs Free Energy 0.161066 Eh
Sum of electronic and zero-point Energies -1202.640234 Eh
Sum of electronic and thermal Energies -1202.622903 Eh
Sum of electronic and thermal Enthalpies -1202.621959 Eh
Sum of electronic and thermal Free Energies -1202.686429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5418 0.9336 -0.0721 2.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6374 -93.1703 -101.0381 16.4122 -6.9268 2.3323

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