GENERAL INFO

Title: 000244909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H24Cl2N2
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: -1995.06608355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6239 0.5232 1.1661 2.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9321 -177.8879 -181.0974 5.2936 4.5252 18.7264

JOB |

Energies

Energy Value Units
SCF Done: -1995.06606218 Eh
Zero-point correction 0.422849 Eh
Thermal correction to Energy 0.449427 Eh
Thermal correction to Enthalpy 0.450371 Eh
Thermal correction to Gibbs Free Energy 0.362047 Eh
Sum of electronic and zero-point Energies -1994.643213 Eh
Sum of electronic and thermal Energies -1994.616635 Eh
Sum of electronic and thermal Enthalpies -1994.615691 Eh
Sum of electronic and thermal Free Energies -1994.704015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6145 -0.8008 1.0121 2.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8953 -168.9347 -189.9464 5.5242 -2.1498 -15.7406

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