GENERAL INFO

Title: 000102394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 1 O 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: -729.575677118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4792 -0.8018 0.2100 5.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6017 -49.6325 -49.0707 -0.3791 0.2481 0.0526

JOB |

Energies

Energy Value Units
SCF Done: -729.575648691 Eh
Zero-point correction 0.106298 Eh
Thermal correction to Energy 0.114077 Eh
Thermal correction to Enthalpy 0.115021 Eh
Thermal correction to Gibbs Free Energy 0.073171 Eh
Sum of electronic and zero-point Energies -729.469351 Eh
Sum of electronic and thermal Energies -729.461572 Eh
Sum of electronic and thermal Enthalpies -729.460628 Eh
Sum of electronic and thermal Free Energies -729.502477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3273 -1.5255 0.0265 5.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8104 -50.0765 -49.0558 -0.6420 -0.0243 0.0159

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