GENERAL INFO

Title: 000277674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClO3
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: -1032.10207096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4257 1.1582 0.0242 1.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8058 -84.6723 -80.4022 -7.0651 -4.6341 -4.1778

JOB |

Energies

Energy Value Units
SCF Done: -1032.10213655 Eh
Zero-point correction 0.139867 Eh
Thermal correction to Energy 0.151729 Eh
Thermal correction to Enthalpy 0.152673 Eh
Thermal correction to Gibbs Free Energy 0.099587 Eh
Sum of electronic and zero-point Energies -1031.962270 Eh
Sum of electronic and thermal Energies -1031.950408 Eh
Sum of electronic and thermal Enthalpies -1031.949463 Eh
Sum of electronic and thermal Free Energies -1032.002550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4991 -1.0485 0.4190 1.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5425 -87.7677 -77.6614 8.6534 0.4475 0.3887

Report data Creative Commons License
This HTML file Creative Commons License