GENERAL INFO

Title: 000025964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -655.613658604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6174 -0.1468 -1.4016 2.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0182 -42.2987 -44.6622 1.2219 3.6958 -0.8042

JOB |

Energies

Energy Value Units
SCF Done: -655.613653572 Eh
Zero-point correction 0.125264 Eh
Thermal correction to Energy 0.133263 Eh
Thermal correction to Enthalpy 0.134208 Eh
Thermal correction to Gibbs Free Energy 0.092299 Eh
Sum of electronic and zero-point Energies -655.488389 Eh
Sum of electronic and thermal Energies -655.480390 Eh
Sum of electronic and thermal Enthalpies -655.479446 Eh
Sum of electronic and thermal Free Energies -655.521355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6842 0.1292 1.2710 2.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1324 -42.2699 -44.2515 -1.3086 -2.8417 -0.7283

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