GENERAL INFO

Title: 000200527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 O 5
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: -1413.10812157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7287 0.5460 1.6697 5.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4580 -115.0819 -132.0857 6.0842 4.5057 -3.4141

JOB |

Energies

Energy Value Units
SCF Done: -1413.10812651 Eh
Zero-point correction 0.226694 Eh
Thermal correction to Energy 0.245323 Eh
Thermal correction to Enthalpy 0.246267 Eh
Thermal correction to Gibbs Free Energy 0.177233 Eh
Sum of electronic and zero-point Energies -1412.881432 Eh
Sum of electronic and thermal Energies -1412.862804 Eh
Sum of electronic and thermal Enthalpies -1412.861860 Eh
Sum of electronic and thermal Free Energies -1412.930894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8170 0.2470 1.4178 5.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6831 -113.4435 -131.8702 4.8468 -5.0461 1.2806

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