GENERAL INFO

Title: 000051989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 Cl 1 N 3 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: -1854.37743900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6085 0.9521 -2.1297 4.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2371 -193.0501 -197.3347 13.0433 -4.4031 14.2491

JOB |

Energies

Energy Value Units
SCF Done: -1854.37736990 Eh
Zero-point correction 0.464852 Eh
Thermal correction to Energy 0.494001 Eh
Thermal correction to Enthalpy 0.494946 Eh
Thermal correction to Gibbs Free Energy 0.404203 Eh
Sum of electronic and zero-point Energies -1853.912518 Eh
Sum of electronic and thermal Energies -1853.883369 Eh
Sum of electronic and thermal Enthalpies -1853.882424 Eh
Sum of electronic and thermal Free Energies -1853.973167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9621 2.0714 2.3235 4.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4158 -178.7019 -196.8840 -21.4438 -10.7769 -9.6559

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