GENERAL INFO

Title: 000057974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35627
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: -1438.33433606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0896 2.1810 -1.2108 2.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8403 -111.9932 -89.0411 8.7286 7.4359 -2.6007

JOB |

Energies

Energy Value Units
SCF Done: -1438.33432887 Eh
Zero-point correction 0.226744 Eh
Thermal correction to Energy 0.242608 Eh
Thermal correction to Enthalpy 0.243552 Eh
Thermal correction to Gibbs Free Energy 0.178321 Eh
Sum of electronic and zero-point Energies -1438.107585 Eh
Sum of electronic and thermal Energies -1438.091721 Eh
Sum of electronic and thermal Enthalpies -1438.090777 Eh
Sum of electronic and thermal Free Energies -1438.156008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7804 -2.2025 1.3961 2.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4627 -108.5713 -88.0130 -11.5129 -5.6412 0.0625

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