GENERAL INFO

Title: 000115356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 Cl 1 N 2 O 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: -1759.95758390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1235 -0.9262 -6.3782 6.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9587 -172.4095 -190.3093 -12.2418 20.9706 2.1362

JOB |

Energies

Energy Value Units
SCF Done: -1759.95759123 Eh
Zero-point correction 0.425480 Eh
Thermal correction to Energy 0.451927 Eh
Thermal correction to Enthalpy 0.452871 Eh
Thermal correction to Gibbs Free Energy 0.367912 Eh
Sum of electronic and zero-point Energies -1759.532111 Eh
Sum of electronic and thermal Energies -1759.505664 Eh
Sum of electronic and thermal Enthalpies -1759.504720 Eh
Sum of electronic and thermal Free Energies -1759.589679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2860 1.0174 6.3082 6.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7794 -171.5889 -189.6106 15.3519 16.0321 -5.0635

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