GENERAL INFO

Title: 000071991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2163.54749935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1711 1.0548 -2.1543 5.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8492 -205.6881 -199.7026 -0.3591 -5.2390 -7.8851

JOB |

Energies

Energy Value Units
SCF Done: -2163.54743766 Eh
Zero-point correction 0.446404 Eh
Thermal correction to Energy 0.475767 Eh
Thermal correction to Enthalpy 0.476711 Eh
Thermal correction to Gibbs Free Energy 0.383293 Eh
Sum of electronic and zero-point Energies -2163.101034 Eh
Sum of electronic and thermal Energies -2163.071670 Eh
Sum of electronic and thermal Enthalpies -2163.070726 Eh
Sum of electronic and thermal Free Energies -2163.164145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9455 -1.9586 -2.0506 5.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.2263 -205.3224 -200.3720 3.9424 6.1725 7.3743

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