GENERAL INFO

Title: 000275107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClO5
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: -1452.35607885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2175 1.4113 5.0276 5.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3610 -138.8155 -136.7757 -4.9269 6.9178 3.5436

JOB |

Energies

Energy Value Units
SCF Done: -1452.35605560 Eh
Zero-point correction 0.252912 Eh
Thermal correction to Energy 0.273982 Eh
Thermal correction to Enthalpy 0.274926 Eh
Thermal correction to Gibbs Free Energy 0.200855 Eh
Sum of electronic and zero-point Energies -1452.103144 Eh
Sum of electronic and thermal Energies -1452.082074 Eh
Sum of electronic and thermal Enthalpies -1452.081130 Eh
Sum of electronic and thermal Free Energies -1452.155201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3497 -1.6988 4.9036 5.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3790 -138.9349 -132.5857 -10.0253 2.2975 -1.5452

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