GENERAL INFO

Title: 000152721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1659.20054753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6233 -0.3002 -0.7298 1.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2465 -169.5890 -152.1301 27.5331 -3.1746 19.5775

JOB |

Energies

Energy Value Units
SCF Done: -1659.20052988 Eh
Zero-point correction 0.302256 Eh
Thermal correction to Energy 0.326739 Eh
Thermal correction to Enthalpy 0.327683 Eh
Thermal correction to Gibbs Free Energy 0.242546 Eh
Sum of electronic and zero-point Energies -1658.898274 Eh
Sum of electronic and thermal Energies -1658.873791 Eh
Sum of electronic and thermal Enthalpies -1658.872847 Eh
Sum of electronic and thermal Free Energies -1658.957984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6352 -0.4076 0.6644 1.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5355 -180.3060 -145.2980 -16.0598 -17.2593 -14.2687

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