GENERAL INFO

Title: 000213719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20ClNO2
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: -1285.73567558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6159 2.0077 -0.6881 4.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8774 -128.3370 -127.1619 -4.9203 -6.7501 -2.2955

JOB |

Energies

Energy Value Units
SCF Done: -1285.73559858 Eh
Zero-point correction 0.327130 Eh
Thermal correction to Energy 0.346658 Eh
Thermal correction to Enthalpy 0.347602 Eh
Thermal correction to Gibbs Free Energy 0.276670 Eh
Sum of electronic and zero-point Energies -1285.408468 Eh
Sum of electronic and thermal Energies -1285.388941 Eh
Sum of electronic and thermal Enthalpies -1285.387996 Eh
Sum of electronic and thermal Free Energies -1285.458928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5738 -0.4351 -2.1486 4.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1860 -129.3959 -125.3469 -8.5663 -0.6537 -1.8282

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