GENERAL INFO

Title: 000267563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H25Cl2N3
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: -2050.35604059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8294 0.9397 0.0745 2.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1916 -193.3485 -195.7066 7.9697 -9.1656 -12.5667

JOB |

Energies

Energy Value Units
SCF Done: -2050.35602207 Eh
Zero-point correction 0.439960 Eh
Thermal correction to Energy 0.467996 Eh
Thermal correction to Enthalpy 0.468940 Eh
Thermal correction to Gibbs Free Energy 0.376232 Eh
Sum of electronic and zero-point Energies -2049.916062 Eh
Sum of electronic and thermal Energies -2049.888026 Eh
Sum of electronic and thermal Enthalpies -2049.887082 Eh
Sum of electronic and thermal Free Energies -2049.979790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8582 0.0787 0.8814 2.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7019 -195.8850 -193.7343 9.5914 -7.7952 -12.3248

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