GENERAL INFO

Title: 000086434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 2 N 1 O 3
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: -1741.72463635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4506 -2.4331 0.6366 5.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9210 -128.6004 -132.1930 -3.5314 3.8039 -0.9744

JOB |

Energies

Energy Value Units
SCF Done: -1741.72453309 Eh
Zero-point correction 0.260369 Eh
Thermal correction to Energy 0.282287 Eh
Thermal correction to Enthalpy 0.283232 Eh
Thermal correction to Gibbs Free Energy 0.206424 Eh
Sum of electronic and zero-point Energies -1741.464164 Eh
Sum of electronic and thermal Energies -1741.442246 Eh
Sum of electronic and thermal Enthalpies -1741.441302 Eh
Sum of electronic and thermal Free Energies -1741.518109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7155 1.9761 0.0348 5.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7535 -125.9209 -132.5947 -4.6158 -0.6952 0.0610

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