GENERAL INFO

Title: 000241279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClNO4
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: -1201.67305019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0480 4.1678 -1.2674 4.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5843 -107.4227 -102.4004 10.8326 -6.6666 -0.2168

JOB |

Energies

Energy Value Units
SCF Done: -1201.67308744 Eh
Zero-point correction 0.189797 Eh
Thermal correction to Energy 0.204062 Eh
Thermal correction to Enthalpy 0.205006 Eh
Thermal correction to Gibbs Free Energy 0.145294 Eh
Sum of electronic and zero-point Energies -1201.483290 Eh
Sum of electronic and thermal Energies -1201.469026 Eh
Sum of electronic and thermal Enthalpies -1201.468082 Eh
Sum of electronic and thermal Free Energies -1201.527793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4453 4.0673 -1.1998 4.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3073 -105.8141 -99.2961 11.6231 -5.6794 -2.6552

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