GENERAL INFO

Title: 000054920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1798.32123775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6555 -3.8170 -1.4522 4.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3113 -165.9776 -167.2848 -3.5754 4.3909 -1.8023

JOB |

Energies

Energy Value Units
SCF Done: -1798.32119993 Eh
Zero-point correction 0.440188 Eh
Thermal correction to Energy 0.469047 Eh
Thermal correction to Enthalpy 0.469991 Eh
Thermal correction to Gibbs Free Energy 0.379294 Eh
Sum of electronic and zero-point Energies -1797.881012 Eh
Sum of electronic and thermal Energies -1797.852153 Eh
Sum of electronic and thermal Enthalpies -1797.851209 Eh
Sum of electronic and thermal Free Energies -1797.941906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3626 -4.7553 1.4975 4.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5891 -164.5410 -166.7994 1.0628 7.2209 1.3793

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