GENERAL INFO

Title: 000074636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Cl 3
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: -1536.34310581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9929 1.6977 1.6013 2.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3922 -67.2270 -59.4250 2.1273 -2.3327 1.5002

JOB |

Energies

Energy Value Units
SCF Done: -1536.34309906 Eh
Zero-point correction 0.102894 Eh
Thermal correction to Energy 0.111647 Eh
Thermal correction to Enthalpy 0.112591 Eh
Thermal correction to Gibbs Free Energy 0.068178 Eh
Sum of electronic and zero-point Energies -1536.240205 Eh
Sum of electronic and thermal Energies -1536.231452 Eh
Sum of electronic and thermal Enthalpies -1536.230508 Eh
Sum of electronic and thermal Free Energies -1536.274921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5716 -1.8171 1.6739 2.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8852 -65.6254 -58.5284 1.3369 1.2187 -0.5472

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