GENERAL INFO

Title: 000125363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 N 1 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: -1167.07482679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4782 -0.4093 -0.0539 4.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8984 -92.6219 -98.8241 -6.7282 4.7388 3.3376

JOB |

Energies

Energy Value Units
SCF Done: -1167.07478919 Eh
Zero-point correction 0.234708 Eh
Thermal correction to Energy 0.251462 Eh
Thermal correction to Enthalpy 0.252406 Eh
Thermal correction to Gibbs Free Energy 0.188052 Eh
Sum of electronic and zero-point Energies -1166.840081 Eh
Sum of electronic and thermal Energies -1166.823327 Eh
Sum of electronic and thermal Enthalpies -1166.822383 Eh
Sum of electronic and thermal Free Energies -1166.886737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4530 0.6058 -0.1731 4.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3774 -91.3040 -100.0202 1.7371 -7.3818 -2.0725

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