GENERAL INFO

Title: 000088972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 25 Cl 1 N 4 O 2
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: -1833.41241553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1475 -0.3579 0.0000 5.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5028 -191.7164 -202.0054 12.0090 -4.8149 -0.2970

JOB |

Energies

Energy Value Units
SCF Done: -1833.41237108 Eh
Zero-point correction 0.458777 Eh
Thermal correction to Energy 0.487623 Eh
Thermal correction to Enthalpy 0.488567 Eh
Thermal correction to Gibbs Free Energy 0.392564 Eh
Sum of electronic and zero-point Energies -1832.953594 Eh
Sum of electronic and thermal Energies -1832.924748 Eh
Sum of electronic and thermal Enthalpies -1832.923804 Eh
Sum of electronic and thermal Free Energies -1833.019807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1221 0.5813 -0.2132 5.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6195 -191.5599 -201.0393 11.6637 0.8423 -3.2345

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