GENERAL INFO

Title: 000029970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -1165.87793354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2656 1.2725 -1.1944 1.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7700 -109.6430 -100.1686 21.2878 5.2434 -0.1202

JOB |

Energies

Energy Value Units
SCF Done: -1165.87793843 Eh
Zero-point correction 0.211921 Eh
Thermal correction to Energy 0.227805 Eh
Thermal correction to Enthalpy 0.228749 Eh
Thermal correction to Gibbs Free Energy 0.165968 Eh
Sum of electronic and zero-point Energies -1165.666017 Eh
Sum of electronic and thermal Energies -1165.650133 Eh
Sum of electronic and thermal Enthalpies -1165.649189 Eh
Sum of electronic and thermal Free Energies -1165.711971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4364 -1.0340 1.3626 1.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2493 -105.6052 -101.0210 -24.6672 -0.1467 0.7384

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