GENERAL INFO

Title: 000049654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 N 3 O 1
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: -1127.34130246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1975 1.3649 -0.2281 6.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9317 -88.8038 -105.6505 7.4782 5.9243 1.5507

JOB |

Energies

Energy Value Units
SCF Done: -1127.34134885 Eh
Zero-point correction 0.257303 Eh
Thermal correction to Energy 0.275254 Eh
Thermal correction to Enthalpy 0.276198 Eh
Thermal correction to Gibbs Free Energy 0.209040 Eh
Sum of electronic and zero-point Energies -1127.084046 Eh
Sum of electronic and thermal Energies -1127.066095 Eh
Sum of electronic and thermal Enthalpies -1127.065150 Eh
Sum of electronic and thermal Free Energies -1127.132309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2230 1.2265 -0.3027 6.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7754 -88.1151 -105.7670 6.9411 5.8526 0.3968

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