GENERAL INFO

Title: 000210674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2O2
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: -1299.44318242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4397 -2.3222 -0.8572 3.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7304 -113.6680 -124.6906 -5.7917 3.2389 -3.0546

JOB |

Energies

Energy Value Units
SCF Done: -1299.44314380 Eh
Zero-point correction 0.272089 Eh
Thermal correction to Energy 0.289807 Eh
Thermal correction to Enthalpy 0.290751 Eh
Thermal correction to Gibbs Free Energy 0.224379 Eh
Sum of electronic and zero-point Energies -1299.171055 Eh
Sum of electronic and thermal Energies -1299.153337 Eh
Sum of electronic and thermal Enthalpies -1299.152393 Eh
Sum of electronic and thermal Free Energies -1299.218765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5526 2.1285 -1.0180 3.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8924 -112.7459 -125.0606 -4.7332 -3.0035 2.3600

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