GENERAL INFO

Title: 000091112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 Cl 1 N 3
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: -1552.87403096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5118 1.8120 0.8493 2.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4825 -174.3073 -162.4577 -13.2454 14.1158 -3.6121

JOB |

Energies

Energy Value Units
SCF Done: -1552.87396424 Eh
Zero-point correction 0.444189 Eh
Thermal correction to Energy 0.468392 Eh
Thermal correction to Enthalpy 0.469336 Eh
Thermal correction to Gibbs Free Energy 0.386327 Eh
Sum of electronic and zero-point Energies -1552.429775 Eh
Sum of electronic and thermal Energies -1552.405572 Eh
Sum of electronic and thermal Enthalpies -1552.404628 Eh
Sum of electronic and thermal Free Energies -1552.487637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6384 1.6770 1.0229 2.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0384 -170.8800 -162.6211 -11.4105 11.8323 -5.9202

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