GENERAL INFO

Title: 000039864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -1535.10001391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1783 -0.1392 -1.0951 2.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7670 -62.1099 -62.6139 0.6063 0.7413 -1.2378

JOB |

Energies

Energy Value Units
SCF Done: -1535.09995574 Eh
Zero-point correction 0.078585 Eh
Thermal correction to Energy 0.087032 Eh
Thermal correction to Enthalpy 0.087977 Eh
Thermal correction to Gibbs Free Energy 0.044069 Eh
Sum of electronic and zero-point Energies -1535.021371 Eh
Sum of electronic and thermal Energies -1535.012923 Eh
Sum of electronic and thermal Enthalpies -1535.011979 Eh
Sum of electronic and thermal Free Energies -1535.055887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0624 -0.0812 -1.3053 2.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7263 -61.6262 -62.9025 0.3911 0.0802 1.0865

Report data Creative Commons License
This HTML file Creative Commons License