GENERAL INFO

Title: 000012221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 1
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: -575.849753291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5469 -1.5292 -0.0023 2.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3574 -28.9954 -30.9118 -3.8354 0.0074 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -575.849760796 Eh
Zero-point correction 0.046312 Eh
Thermal correction to Energy 0.050972 Eh
Thermal correction to Enthalpy 0.051916 Eh
Thermal correction to Gibbs Free Energy 0.018696 Eh
Sum of electronic and zero-point Energies -575.803448 Eh
Sum of electronic and thermal Energies -575.798789 Eh
Sum of electronic and thermal Enthalpies -575.797845 Eh
Sum of electronic and thermal Free Energies -575.831065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6616 1.4041 0.0023 2.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0845 -28.2255 -30.9118 2.8679 -0.0088 -0.0019

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