GENERAL INFO

Title: 000027126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18709
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: -1536.34241354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5104 -0.1892 1.9427 2.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3028 -64.9938 -61.5618 -0.4832 4.7864 -0.2949

JOB |

Energies

Energy Value Units
SCF Done: -1536.34243545 Eh
Zero-point correction 0.102721 Eh
Thermal correction to Energy 0.111607 Eh
Thermal correction to Enthalpy 0.112551 Eh
Thermal correction to Gibbs Free Energy 0.067447 Eh
Sum of electronic and zero-point Energies -1536.239715 Eh
Sum of electronic and thermal Energies -1536.230829 Eh
Sum of electronic and thermal Enthalpies -1536.229885 Eh
Sum of electronic and thermal Free Energies -1536.274989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3357 -0.0007 2.0756 2.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8503 -65.0184 -60.1405 0.0118 -4.2646 -0.0082

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