GENERAL INFO

Title: 000164926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -1308.06880683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0791 3.7915 0.3846 4.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2964 -118.3947 -111.2505 -21.6003 -12.1069 1.5332

JOB |

Energies

Energy Value Units
SCF Done: -1308.06880948 Eh
Zero-point correction 0.273648 Eh
Thermal correction to Energy 0.294156 Eh
Thermal correction to Enthalpy 0.295100 Eh
Thermal correction to Gibbs Free Energy 0.223645 Eh
Sum of electronic and zero-point Energies -1307.795161 Eh
Sum of electronic and thermal Energies -1307.774653 Eh
Sum of electronic and thermal Enthalpies -1307.773709 Eh
Sum of electronic and thermal Free Energies -1307.845165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0928 -3.4114 -1.6736 4.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9536 -114.5769 -115.8234 -24.3121 -3.8590 -3.5469

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