GENERAL INFO

Title: 000034213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 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: -1529.62029193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0594 -5.9858 -5.7300 8.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5861 -135.7059 -146.8962 -5.1593 -0.3603 -4.1113

JOB |

Energies

Energy Value Units
SCF Done: -1529.62028282 Eh
Zero-point correction 0.285851 Eh
Thermal correction to Energy 0.309030 Eh
Thermal correction to Enthalpy 0.309974 Eh
Thermal correction to Gibbs Free Energy 0.229409 Eh
Sum of electronic and zero-point Energies -1529.334432 Eh
Sum of electronic and thermal Energies -1529.311253 Eh
Sum of electronic and thermal Enthalpies -1529.310309 Eh
Sum of electronic and thermal Free Energies -1529.390874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2721 7.7070 -2.7661 8.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3337 -138.6093 -142.1605 -2.6764 -1.3957 7.1255

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