GENERAL INFO

Title: 000283434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28Cl2N2O2
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: -2185.79689982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -2.1229 -0.0006 2.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1903 -199.6395 -216.6544 -0.0033 -10.8301 -0.0175

JOB |

Energies

Energy Value Units
SCF Done: -2185.79687776 Eh
Zero-point correction 0.478539 Eh
Thermal correction to Energy 0.511008 Eh
Thermal correction to Enthalpy 0.511952 Eh
Thermal correction to Gibbs Free Energy 0.407666 Eh
Sum of electronic and zero-point Energies -2185.318338 Eh
Sum of electronic and thermal Energies -2185.285870 Eh
Sum of electronic and thermal Enthalpies -2185.284925 Eh
Sum of electronic and thermal Free Energies -2185.389212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0023 2.1228 2.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7804 -215.0614 -201.8363 -15.3263 -0.0060 0.0066

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