GENERAL INFO

Title: 000223475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO2
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: -1149.61637617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0273 1.0161 3.4720 3.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4126 -109.0756 -104.6758 -2.0038 -6.1193 2.3287

JOB |

Energies

Energy Value Units
SCF Done: -1149.61642088 Eh
Zero-point correction 0.208459 Eh
Thermal correction to Energy 0.223813 Eh
Thermal correction to Enthalpy 0.224757 Eh
Thermal correction to Gibbs Free Energy 0.162063 Eh
Sum of electronic and zero-point Energies -1149.407962 Eh
Sum of electronic and thermal Energies -1149.392608 Eh
Sum of electronic and thermal Enthalpies -1149.391664 Eh
Sum of electronic and thermal Free Energies -1149.454358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3876 3.5945 0.1346 3.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7550 -99.6539 -110.0030 -7.9370 -0.1961 -0.0443

Report data Creative Commons License
This HTML file Creative Commons License