GENERAL INFO

Title: 000223790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO3
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: -1224.74890104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0581 1.3467 1.4687 3.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4827 -103.9834 -106.9115 6.4967 3.2932 -0.1411

JOB |

Energies

Energy Value Units
SCF Done: -1224.74887189 Eh
Zero-point correction 0.213120 Eh
Thermal correction to Energy 0.229095 Eh
Thermal correction to Enthalpy 0.230039 Eh
Thermal correction to Gibbs Free Energy 0.167459 Eh
Sum of electronic and zero-point Energies -1224.535752 Eh
Sum of electronic and thermal Energies -1224.519777 Eh
Sum of electronic and thermal Enthalpies -1224.518833 Eh
Sum of electronic and thermal Free Energies -1224.581413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2454 0.5372 -1.5814 3.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9601 -98.8305 -106.1647 -2.3434 -1.7056 1.8685

Report data Creative Commons License
This HTML file Creative Commons License