GENERAL INFO

Title: 000178879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 Cl 2 N 2 O 4
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: -2139.82245386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5090 2.6650 -0.1171 3.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7986 -157.1051 -182.1014 10.9588 6.0849 -5.2411

JOB |

Energies

Energy Value Units
SCF Done: -2139.82242687 Eh
Zero-point correction 0.345536 Eh
Thermal correction to Energy 0.373739 Eh
Thermal correction to Enthalpy 0.374683 Eh
Thermal correction to Gibbs Free Energy 0.282113 Eh
Sum of electronic and zero-point Energies -2139.476891 Eh
Sum of electronic and thermal Energies -2139.448688 Eh
Sum of electronic and thermal Enthalpies -2139.447744 Eh
Sum of electronic and thermal Free Energies -2139.540314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5802 -3.0010 0.2246 3.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0352 -152.1881 -182.6594 -0.6752 -7.5691 -0.7348

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