GENERAL INFO

Title: 000114483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90120
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: -1536.34222641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9646 -1.6669 -1.0813 2.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6358 -64.0770 -64.0506 2.8274 4.4821 0.3306

JOB |

Energies

Energy Value Units
SCF Done: -1536.34215310 Eh
Zero-point correction 0.103056 Eh
Thermal correction to Energy 0.111839 Eh
Thermal correction to Enthalpy 0.112783 Eh
Thermal correction to Gibbs Free Energy 0.067641 Eh
Sum of electronic and zero-point Energies -1536.239097 Eh
Sum of electronic and thermal Energies -1536.230315 Eh
Sum of electronic and thermal Enthalpies -1536.229370 Eh
Sum of electronic and thermal Free Energies -1536.274512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7096 -0.6281 2.1191 2.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1054 -64.3576 -61.8422 0.4268 5.2255 -0.1510

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