GENERAL INFO

Title: 000198342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 1 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: -1734.36726693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5026 -1.0836 1.1381 3.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6410 -150.6589 -184.9177 -1.7300 -19.0531 5.9781

JOB |

Energies

Energy Value Units
SCF Done: -1734.36721668 Eh
Zero-point correction 0.305951 Eh
Thermal correction to Energy 0.331098 Eh
Thermal correction to Enthalpy 0.332042 Eh
Thermal correction to Gibbs Free Energy 0.246802 Eh
Sum of electronic and zero-point Energies -1734.061266 Eh
Sum of electronic and thermal Energies -1734.036119 Eh
Sum of electronic and thermal Enthalpies -1734.035175 Eh
Sum of electronic and thermal Free Energies -1734.120415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3549 -1.4109 1.2227 3.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0342 -185.9719 -147.2416 -17.4420 -10.5994 -0.9933

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