GENERAL INFO

Title: 000192268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 23 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: -1874.10989572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0772 0.8266 -1.6113 1.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4840 -209.7583 -203.5312 -9.7255 -11.9001 -11.2551

JOB |

Energies

Energy Value Units
SCF Done: -1874.10983076 Eh
Zero-point correction 0.438696 Eh
Thermal correction to Energy 0.468695 Eh
Thermal correction to Enthalpy 0.469639 Eh
Thermal correction to Gibbs Free Energy 0.370818 Eh
Sum of electronic and zero-point Energies -1873.671135 Eh
Sum of electronic and thermal Energies -1873.641136 Eh
Sum of electronic and thermal Enthalpies -1873.640192 Eh
Sum of electronic and thermal Free Energies -1873.739013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1214 -0.6826 -1.6747 1.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8182 -210.4825 -200.0222 -13.4096 12.0572 9.3339

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