GENERAL INFO

Title: 000050502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 Cl 1 N 2 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: -1684.73345807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5659 2.6649 -0.6966 3.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2728 -157.7346 -174.5497 -4.2558 -7.7537 -11.5502

JOB |

Energies

Energy Value Units
SCF Done: -1684.73342999 Eh
Zero-point correction 0.419959 Eh
Thermal correction to Energy 0.445633 Eh
Thermal correction to Enthalpy 0.446577 Eh
Thermal correction to Gibbs Free Energy 0.360861 Eh
Sum of electronic and zero-point Energies -1684.313471 Eh
Sum of electronic and thermal Energies -1684.287797 Eh
Sum of electronic and thermal Enthalpies -1684.286853 Eh
Sum of electronic and thermal Free Energies -1684.372569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6875 2.5608 -0.6252 3.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1730 -157.1410 -174.9618 -2.6294 -8.7291 -11.2372

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