GENERAL INFO

Title: 000055267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 Cl 1 N 3 O 4
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: -1927.22310001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3054 -1.4799 0.2792 4.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5268 -215.1671 -206.6770 -34.1394 3.4401 5.2454

JOB |

Energies

Energy Value Units
SCF Done: -1927.22306091 Eh
Zero-point correction 0.424408 Eh
Thermal correction to Energy 0.455387 Eh
Thermal correction to Enthalpy 0.456331 Eh
Thermal correction to Gibbs Free Energy 0.356643 Eh
Sum of electronic and zero-point Energies -1926.798653 Eh
Sum of electronic and thermal Energies -1926.767674 Eh
Sum of electronic and thermal Enthalpies -1926.766730 Eh
Sum of electronic and thermal Free Energies -1926.866418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2399 1.6503 -0.3207 4.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.1283 -218.2099 -207.1173 36.0008 -4.7022 5.7720

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