GENERAL INFO

Title: 000160870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 Cl 1 N 2 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: -1981.00676721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5196 2.6520 2.9102 3.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6957 -173.5591 -206.4677 28.5071 12.3976 -4.4260

JOB |

Energies

Energy Value Units
SCF Done: -1981.00672095 Eh
Zero-point correction 0.373691 Eh
Thermal correction to Energy 0.402494 Eh
Thermal correction to Enthalpy 0.403438 Eh
Thermal correction to Gibbs Free Energy 0.312072 Eh
Sum of electronic and zero-point Energies -1980.633030 Eh
Sum of electronic and thermal Energies -1980.604227 Eh
Sum of electronic and thermal Enthalpies -1980.603283 Eh
Sum of electronic and thermal Free Energies -1980.694649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5193 2.5955 2.9607 3.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8900 -174.5567 -207.1115 27.9444 14.3760 -3.6483

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