GENERAL INFO

Title: 000073110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 21 Cl 2 N 3 O 7
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: -2650.13969508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9536 1.0356 -0.2833 4.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.1717 -227.3503 -240.2805 -8.4387 -3.2977 9.7552

JOB |

Energies

Energy Value Units
SCF Done: -2650.13977569 Eh
Zero-point correction 0.437831 Eh
Thermal correction to Energy 0.471731 Eh
Thermal correction to Enthalpy 0.472675 Eh
Thermal correction to Gibbs Free Energy 0.372583 Eh
Sum of electronic and zero-point Energies -2649.701945 Eh
Sum of electronic and thermal Energies -2649.668045 Eh
Sum of electronic and thermal Enthalpies -2649.667101 Eh
Sum of electronic and thermal Free Energies -2649.767193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0737 -0.3592 0.2453 4.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.1980 -222.5764 -242.5851 7.4267 0.4651 7.8023

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