GENERAL INFO

Title: 000122496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 Cl 1 N 2 O 2
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: -1606.25654677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4330 -3.7181 1.1735 4.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2419 -167.8159 -163.4804 -4.8142 0.6499 6.1729

JOB |

Energies

Energy Value Units
SCF Done: -1606.25659013 Eh
Zero-point correction 0.361366 Eh
Thermal correction to Energy 0.385998 Eh
Thermal correction to Enthalpy 0.386942 Eh
Thermal correction to Gibbs Free Energy 0.304492 Eh
Sum of electronic and zero-point Energies -1605.895225 Eh
Sum of electronic and thermal Energies -1605.870592 Eh
Sum of electronic and thermal Enthalpies -1605.869648 Eh
Sum of electronic and thermal Free Energies -1605.952099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4111 -3.7093 2.3177 4.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3291 -159.4303 -167.8577 -8.2478 3.8156 5.3664

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