GENERAL INFO

Title: 000269444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11ClO
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: -846.080827816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1287 3.2634 1.2890 3.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2490 -67.8183 -62.7135 1.2220 -0.6507 -0.4204

JOB |

Energies

Energy Value Units
SCF Done: -846.080705602 Eh
Zero-point correction 0.173681 Eh
Thermal correction to Energy 0.182086 Eh
Thermal correction to Enthalpy 0.183031 Eh
Thermal correction to Gibbs Free Energy 0.139627 Eh
Sum of electronic and zero-point Energies -845.907024 Eh
Sum of electronic and thermal Energies -845.898619 Eh
Sum of electronic and thermal Enthalpies -845.897675 Eh
Sum of electronic and thermal Free Energies -845.941079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3667 3.2776 -1.2036 3.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3159 -68.2584 -62.6992 -4.2087 -0.3290 0.1115

Report data Creative Commons License
This HTML file Creative Commons License