GENERAL INFO

Title: 000221253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16Cl2O
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: -1385.15408975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8111 -3.4006 0.9136 3.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5839 -92.9914 -95.7830 -4.2466 11.3373 -2.0163

JOB |

Energies

Energy Value Units
SCF Done: -1385.15407152 Eh
Zero-point correction 0.237071 Eh
Thermal correction to Energy 0.253118 Eh
Thermal correction to Enthalpy 0.254063 Eh
Thermal correction to Gibbs Free Energy 0.190392 Eh
Sum of electronic and zero-point Energies -1384.917000 Eh
Sum of electronic and thermal Energies -1384.900953 Eh
Sum of electronic and thermal Enthalpies -1384.900009 Eh
Sum of electronic and thermal Free Energies -1384.963680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0632 3.3339 -0.5548 3.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2187 -89.5245 -95.0789 -7.2174 -9.4062 1.8268

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