GENERAL INFO

Title: 000130331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 Cl 1 N 1 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: -1549.81141748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8820 -0.3960 0.9917 2.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1622 -158.9603 -152.7791 -10.0394 3.2320 13.2127

JOB |

Energies

Energy Value Units
SCF Done: -1549.81139581 Eh
Zero-point correction 0.322054 Eh
Thermal correction to Energy 0.344590 Eh
Thermal correction to Enthalpy 0.345534 Eh
Thermal correction to Gibbs Free Energy 0.268454 Eh
Sum of electronic and zero-point Energies -1549.489341 Eh
Sum of electronic and thermal Energies -1549.466806 Eh
Sum of electronic and thermal Enthalpies -1549.465862 Eh
Sum of electronic and thermal Free Energies -1549.542942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8638 -0.1945 -1.0822 2.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1095 -145.9014 -165.6368 6.8992 -7.4504 9.3784

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