GENERAL INFO

Title: 000186262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Cl 1 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: -1812.59266710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9451 -1.2436 6.3308 7.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8509 -162.6333 -186.8402 -8.3791 -9.0843 7.3765

JOB |

Energies

Energy Value Units
SCF Done: -1812.59265003 Eh
Zero-point correction 0.347001 Eh
Thermal correction to Energy 0.373149 Eh
Thermal correction to Enthalpy 0.374093 Eh
Thermal correction to Gibbs Free Energy 0.287685 Eh
Sum of electronic and zero-point Energies -1812.245649 Eh
Sum of electronic and thermal Energies -1812.219501 Eh
Sum of electronic and thermal Enthalpies -1812.218557 Eh
Sum of electronic and thermal Free Energies -1812.304965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7573 -1.3585 6.4210 7.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2370 -162.9472 -189.1058 -7.9358 -8.5071 8.5718

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