GENERAL INFO

Title: 000181001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 Cl 1 N 1 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: -1817.75763548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8435 2.2522 -0.1300 2.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4356 -182.2058 -199.9648 9.4306 5.3375 25.8991

JOB |

Energies

Energy Value Units
SCF Done: -1817.75763802 Eh
Zero-point correction 0.410994 Eh
Thermal correction to Energy 0.440657 Eh
Thermal correction to Enthalpy 0.441601 Eh
Thermal correction to Gibbs Free Energy 0.346175 Eh
Sum of electronic and zero-point Energies -1817.346644 Eh
Sum of electronic and thermal Energies -1817.316981 Eh
Sum of electronic and thermal Enthalpies -1817.316037 Eh
Sum of electronic and thermal Free Energies -1817.411463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0346 2.3610 -0.4779 2.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8463 -169.0527 -206.2341 8.9915 -6.7025 21.3188

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