GENERAL INFO

Title: 000287947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7ClO
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: -729.541429896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8441 0.0978 -1.1168 1.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6574 -41.2710 -49.3117 0.5615 1.9973 0.0539

JOB |

Energies

Energy Value Units
SCF Done: -729.541435700 Eh
Zero-point correction 0.110010 Eh
Thermal correction to Energy 0.116646 Eh
Thermal correction to Enthalpy 0.117590 Eh
Thermal correction to Gibbs Free Energy 0.078893 Eh
Sum of electronic and zero-point Energies -729.431426 Eh
Sum of electronic and thermal Energies -729.424790 Eh
Sum of electronic and thermal Enthalpies -729.423846 Eh
Sum of electronic and thermal Free Energies -729.462543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8611 -0.0938 1.1041 1.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9554 -41.2846 -49.4066 -0.6959 -2.5134 -0.0335

Report data Creative Commons License
This HTML file Creative Commons License