GENERAL INFO

Title: 000031060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 Cl 2 N 1 O 4
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: -2048.84166426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3941 -0.1725 1.3421 4.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5287 -180.9764 -179.1789 -4.3893 -7.0050 5.5048

JOB |

Energies

Energy Value Units
SCF Done: -2048.84152082 Eh
Zero-point correction 0.370276 Eh
Thermal correction to Energy 0.395227 Eh
Thermal correction to Enthalpy 0.396171 Eh
Thermal correction to Gibbs Free Energy 0.311889 Eh
Sum of electronic and zero-point Energies -2048.471245 Eh
Sum of electronic and thermal Energies -2048.446294 Eh
Sum of electronic and thermal Enthalpies -2048.445350 Eh
Sum of electronic and thermal Free Energies -2048.529632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1339 -0.9930 -1.7508 4.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3030 -179.6977 -174.8422 9.1773 7.2282 7.4463

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