GENERAL INFO

Title: 000275619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO
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: -961.493090527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2780 -0.6929 -0.7960 4.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1251 -85.0613 -81.6291 -0.5940 -0.7600 3.1540

JOB |

Energies

Energy Value Units
SCF Done: -961.492996649 Eh
Zero-point correction 0.211161 Eh
Thermal correction to Energy 0.222542 Eh
Thermal correction to Enthalpy 0.223486 Eh
Thermal correction to Gibbs Free Energy 0.173200 Eh
Sum of electronic and zero-point Energies -961.281836 Eh
Sum of electronic and thermal Energies -961.270455 Eh
Sum of electronic and thermal Enthalpies -961.269511 Eh
Sum of electronic and thermal Free Energies -961.319796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2608 -1.1113 0.1642 4.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7470 -79.7483 -86.9182 -1.1118 0.4141 -0.1606

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