GENERAL INFO

Title: 000264925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21Cl2NO2
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: -1708.29019394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5242 -0.9467 -0.8687 3.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0539 -147.2179 -135.5146 1.8064 6.7427 1.6685

JOB |

Energies

Energy Value Units
SCF Done: -1708.29020268 Eh
Zero-point correction 0.336322 Eh
Thermal correction to Energy 0.357030 Eh
Thermal correction to Enthalpy 0.357975 Eh
Thermal correction to Gibbs Free Energy 0.284150 Eh
Sum of electronic and zero-point Energies -1707.953881 Eh
Sum of electronic and thermal Energies -1707.933172 Eh
Sum of electronic and thermal Enthalpies -1707.932228 Eh
Sum of electronic and thermal Free Energies -1708.006053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5215 -0.8936 -0.9334 3.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6452 -147.3131 -135.3692 1.8775 7.2744 1.1849

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