GENERAL INFO

Title: 000241750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152540
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: -804.703187996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6068 -1.1248 -2.3918 2.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1614 -50.4435 -59.0027 6.0406 -3.0561 0.6935

JOB |

Energies

Energy Value Units
SCF Done: -804.703140641 Eh
Zero-point correction 0.110592 Eh
Thermal correction to Energy 0.120008 Eh
Thermal correction to Enthalpy 0.120953 Eh
Thermal correction to Gibbs Free Energy 0.073567 Eh
Sum of electronic and zero-point Energies -804.592549 Eh
Sum of electronic and thermal Energies -804.583132 Eh
Sum of electronic and thermal Enthalpies -804.582188 Eh
Sum of electronic and thermal Free Energies -804.629574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5832 -2.1522 -1.5428 2.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3454 -51.1512 -58.0479 3.6350 -5.3763 -2.4599

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