GENERAL INFO

Title: 000089764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -654.365504879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1943 1.8629 0.1939 2.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9517 -43.7749 -43.0709 5.1691 0.8143 0.0576

JOB |

Energies

Energy Value Units
SCF Done: -654.365493238 Eh
Zero-point correction 0.102749 Eh
Thermal correction to Energy 0.110476 Eh
Thermal correction to Enthalpy 0.111420 Eh
Thermal correction to Gibbs Free Energy 0.068508 Eh
Sum of electronic and zero-point Energies -654.262744 Eh
Sum of electronic and thermal Energies -654.255017 Eh
Sum of electronic and thermal Enthalpies -654.254073 Eh
Sum of electronic and thermal Free Energies -654.296986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3451 -1.6730 0.1565 2.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7364 -42.2538 -43.0610 4.1463 -0.6672 -0.2030

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