GENERAL INFO

Title: 000102933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -1660.59973439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0239 1.0929 -2.4572 3.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7173 -142.1800 -146.3566 11.7033 -14.5152 -14.5102

JOB |

Energies

Energy Value Units
SCF Done: -1660.59978364 Eh
Zero-point correction 0.336123 Eh
Thermal correction to Energy 0.363370 Eh
Thermal correction to Enthalpy 0.364314 Eh
Thermal correction to Gibbs Free Energy 0.274059 Eh
Sum of electronic and zero-point Energies -1660.263661 Eh
Sum of electronic and thermal Energies -1660.236414 Eh
Sum of electronic and thermal Enthalpies -1660.235470 Eh
Sum of electronic and thermal Free Energies -1660.325724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8033 -0.1719 -2.8372 3.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2223 -132.7002 -152.2571 -1.9174 -4.2015 -19.7162

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