GENERAL INFO

Title: 000296447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClNO4
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: -1241.02581790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.1877 0.0001 3.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4773 -96.4897 -103.9640 0.0002 -0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1241.02581790 Eh
Zero-point correction 0.213878 Eh
Thermal correction to Energy 0.231780 Eh
Thermal correction to Enthalpy 0.232724 Eh
Thermal correction to Gibbs Free Energy 0.164569 Eh
Sum of electronic and zero-point Energies -1240.811940 Eh
Sum of electronic and thermal Energies -1240.794038 Eh
Sum of electronic and thermal Enthalpies -1240.793094 Eh
Sum of electronic and thermal Free Energies -1240.861249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1877 0.0005 0.0001 3.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5278 -104.4773 -103.9640 -0.0015 0.0000 0.0005

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