GENERAL INFO

Title: 000053109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 19 Cl 1 N 2 O 3
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: -1757.51743723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7241 -3.7677 3.6389 6.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8762 -185.0270 -172.3167 1.3039 10.0429 -8.0478

JOB |

Energies

Energy Value Units
SCF Done: -1757.51738415 Eh
Zero-point correction 0.373685 Eh
Thermal correction to Energy 0.401271 Eh
Thermal correction to Enthalpy 0.402216 Eh
Thermal correction to Gibbs Free Energy 0.310548 Eh
Sum of electronic and zero-point Energies -1757.143700 Eh
Sum of electronic and thermal Energies -1757.116113 Eh
Sum of electronic and thermal Enthalpies -1757.115169 Eh
Sum of electronic and thermal Free Energies -1757.206836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6797 6.1883 0.4224 6.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7331 -166.7356 -183.5870 5.4811 -2.9738 7.4988

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