GENERAL INFO

Title: 000164787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Cl 1 N 7 O 1
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: -1229.57290302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2171 2.4589 -4.6787 5.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7102 -98.9138 -105.4535 -15.3660 10.2870 3.2145

JOB |

Energies

Energy Value Units
SCF Done: -1229.57285568 Eh
Zero-point correction 0.217785 Eh
Thermal correction to Energy 0.235563 Eh
Thermal correction to Enthalpy 0.236507 Eh
Thermal correction to Gibbs Free Energy 0.171270 Eh
Sum of electronic and zero-point Energies -1229.355071 Eh
Sum of electronic and thermal Energies -1229.337293 Eh
Sum of electronic and thermal Enthalpies -1229.336348 Eh
Sum of electronic and thermal Free Energies -1229.401586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6070 -5.0702 1.8279 5.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8179 -111.5896 -100.7672 14.7938 1.2577 3.1459

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