GENERAL INFO

Title: 000151158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 Cl 2 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2163.94193951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.5537 1.5137 2.4676 20.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3247 -200.1608 -174.2539 -18.2776 -17.5192 11.2779

JOB |

Energies

Energy Value Units
SCF Done: -2163.94176732 Eh
Zero-point correction 0.463766 Eh
Thermal correction to Energy 0.492488 Eh
Thermal correction to Enthalpy 0.493432 Eh
Thermal correction to Gibbs Free Energy 0.399863 Eh
Sum of electronic and zero-point Energies -2163.478002 Eh
Sum of electronic and thermal Energies -2163.449280 Eh
Sum of electronic and thermal Enthalpies -2163.448335 Eh
Sum of electronic and thermal Free Energies -2163.541904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.8558 2.2535 -2.2605 24.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
8.5848 -181.6101 -190.8059 -15.3442 28.2555 -17.0350

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