GENERAL INFO

Title: 000152183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 N 1 O 8
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: -1889.99963876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9390 -3.9843 0.1485 6.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2233 -196.2151 -180.7074 20.1687 -7.8644 -12.2634

JOB |

Energies

Energy Value Units
SCF Done: -1889.99948964 Eh
Zero-point correction 0.393082 Eh
Thermal correction to Energy 0.422703 Eh
Thermal correction to Enthalpy 0.423647 Eh
Thermal correction to Gibbs Free Energy 0.330026 Eh
Sum of electronic and zero-point Energies -1889.606408 Eh
Sum of electronic and thermal Energies -1889.576787 Eh
Sum of electronic and thermal Enthalpies -1889.575843 Eh
Sum of electronic and thermal Free Energies -1889.669463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4654 4.4874 -0.4725 6.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2307 -194.0564 -179.3783 -20.4355 6.4559 -12.5003

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