GENERAL INFO

Title: 000091060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 Cl 2 N 2 O 1
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: -2071.34626413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2243 -1.0819 2.3397 3.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.4139 -179.6363 -188.6511 21.3169 3.6803 0.7226

JOB |

Energies

Energy Value Units
SCF Done: -2071.34624220 Eh
Zero-point correction 0.450189 Eh
Thermal correction to Energy 0.477776 Eh
Thermal correction to Enthalpy 0.478720 Eh
Thermal correction to Gibbs Free Energy 0.386377 Eh
Sum of electronic and zero-point Energies -2070.896053 Eh
Sum of electronic and thermal Energies -2070.868466 Eh
Sum of electronic and thermal Enthalpies -2070.867522 Eh
Sum of electronic and thermal Free Energies -2070.959865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2709 0.9386 -2.3565 3.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8065 -177.8120 -188.2927 -19.8026 -3.5685 0.3162

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