GENERAL INFO

Title: 000264309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN2O2
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: -1146.08009831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9999 -0.5857 1.0527 5.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9084 -101.1158 -103.1984 -16.5092 -1.1765 -4.1614

JOB |

Energies

Energy Value Units
SCF Done: -1146.08011685 Eh
Zero-point correction 0.226834 Eh
Thermal correction to Energy 0.242480 Eh
Thermal correction to Enthalpy 0.243424 Eh
Thermal correction to Gibbs Free Energy 0.180705 Eh
Sum of electronic and zero-point Energies -1145.853283 Eh
Sum of electronic and thermal Energies -1145.837637 Eh
Sum of electronic and thermal Enthalpies -1145.836693 Eh
Sum of electronic and thermal Free Energies -1145.899412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9714 1.0024 0.8566 5.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7638 -98.4732 -103.5096 -17.8016 2.8248 3.0472

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