GENERAL INFO

Title: 000106977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 4 N 1 O 2
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: -2662.73626690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3275 -0.1248 -0.0019 1.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6097 -175.7005 -158.7371 2.6885 -0.0150 0.0257

JOB |

Energies

Energy Value Units
SCF Done: -2662.73626840 Eh
Zero-point correction 0.278852 Eh
Thermal correction to Energy 0.300763 Eh
Thermal correction to Enthalpy 0.301707 Eh
Thermal correction to Gibbs Free Energy 0.225707 Eh
Sum of electronic and zero-point Energies -2662.457416 Eh
Sum of electronic and thermal Energies -2662.435506 Eh
Sum of electronic and thermal Enthalpies -2662.434562 Eh
Sum of electronic and thermal Free Energies -2662.510561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3262 0.1371 0.0008 1.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9483 -175.7663 -158.7371 -2.4808 0.0059 0.0075

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