GENERAL INFO

Title: 000222073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7ClO2
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: -804.730142414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5410 6.1140 1.0616 6.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9178 -56.5807 -51.6562 2.3129 1.2983 -1.6101

JOB |

Energies

Energy Value Units
SCF Done: -804.730121720 Eh
Zero-point correction 0.114547 Eh
Thermal correction to Energy 0.122318 Eh
Thermal correction to Enthalpy 0.123262 Eh
Thermal correction to Gibbs Free Energy 0.080971 Eh
Sum of electronic and zero-point Energies -804.615574 Eh
Sum of electronic and thermal Energies -804.607804 Eh
Sum of electronic and thermal Enthalpies -804.606859 Eh
Sum of electronic and thermal Free Energies -804.649151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2766 6.1741 0.7779 6.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9082 -57.2146 -51.3167 6.0124 -0.1550 -0.5531

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