GENERAL INFO

Title: 000132960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 Cl 2 N 1 O 7
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: -2311.19960890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9721 2.4092 0.6025 2.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7635 -184.1324 -183.4026 4.4167 7.6081 -5.5476

JOB |

Energies

Energy Value Units
SCF Done: -2311.19962616 Eh
Zero-point correction 0.364877 Eh
Thermal correction to Energy 0.395287 Eh
Thermal correction to Enthalpy 0.396232 Eh
Thermal correction to Gibbs Free Energy 0.294508 Eh
Sum of electronic and zero-point Energies -2310.834749 Eh
Sum of electronic and thermal Energies -2310.804339 Eh
Sum of electronic and thermal Enthalpies -2310.803395 Eh
Sum of electronic and thermal Free Energies -2310.905118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8761 2.0922 -1.4023 2.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3381 -179.7214 -187.3147 -2.1831 8.3735 3.9547

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