GENERAL INFO

Title: 000057415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 Cl 2 N 1 O 2
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: -1438.32774466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1553 0.8959 2.1417 4.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2966 -110.0588 -94.7420 -3.4049 5.0547 0.1423

JOB |

Energies

Energy Value Units
SCF Done: -1438.32768614 Eh
Zero-point correction 0.225487 Eh
Thermal correction to Energy 0.241117 Eh
Thermal correction to Enthalpy 0.242061 Eh
Thermal correction to Gibbs Free Energy 0.178741 Eh
Sum of electronic and zero-point Energies -1438.102199 Eh
Sum of electronic and thermal Energies -1438.086569 Eh
Sum of electronic and thermal Enthalpies -1438.085625 Eh
Sum of electronic and thermal Free Energies -1438.148945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4217 -0.1901 1.7496 4.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2800 -110.6269 -93.4903 -0.5500 -4.5491 0.1265

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