GENERAL INFO

Title: 000091087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 Cl 2 N 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: -1996.21494532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9162 0.6135 0.4244 1.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3837 -185.5295 -178.0501 -22.9988 9.6305 -5.4129

JOB |

Energies

Energy Value Units
SCF Done: -1996.21490099 Eh
Zero-point correction 0.446525 Eh
Thermal correction to Energy 0.472859 Eh
Thermal correction to Enthalpy 0.473804 Eh
Thermal correction to Gibbs Free Energy 0.384851 Eh
Sum of electronic and zero-point Energies -1995.768376 Eh
Sum of electronic and thermal Energies -1995.742042 Eh
Sum of electronic and thermal Enthalpies -1995.741097 Eh
Sum of electronic and thermal Free Energies -1995.830050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9470 0.4964 0.5025 1.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3817 -180.4378 -177.8719 -20.6327 6.4195 -7.4352

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