GENERAL INFO

Title: 000001981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 Cl 1 N 1 O 6
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: -1775.47964651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0339 -0.2567 -0.6872 5.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7867 -175.5375 -174.8796 2.9300 7.5810 4.2654

JOB |

Energies

Energy Value Units
SCF Done: -1775.47965896 Eh
Zero-point correction 0.347448 Eh
Thermal correction to Energy 0.374875 Eh
Thermal correction to Enthalpy 0.375820 Eh
Thermal correction to Gibbs Free Energy 0.286245 Eh
Sum of electronic and zero-point Energies -1775.132211 Eh
Sum of electronic and thermal Energies -1775.104784 Eh
Sum of electronic and thermal Enthalpies -1775.103839 Eh
Sum of electronic and thermal Free Energies -1775.193414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0012 0.0865 0.9288 5.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2413 -172.8644 -177.4200 -2.5064 -8.1300 2.4157

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