GENERAL INFO

Title: 000057395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 Cl 2 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1325.42768066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1885 -5.4539 0.6592 5.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8079 -66.5801 -74.6049 2.9866 2.9599 1.8560

JOB |

Energies

Energy Value Units
SCF Done: -1325.42768820 Eh
Zero-point correction 0.227974 Eh
Thermal correction to Energy 0.242203 Eh
Thermal correction to Enthalpy 0.243147 Eh
Thermal correction to Gibbs Free Energy 0.186826 Eh
Sum of electronic and zero-point Energies -1325.199715 Eh
Sum of electronic and thermal Energies -1325.185485 Eh
Sum of electronic and thermal Enthalpies -1325.184541 Eh
Sum of electronic and thermal Free Energies -1325.240863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2469 6.1607 -1.4537 6.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4108 -67.1424 -71.3761 1.1791 -3.7273 -4.4986

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