GENERAL INFO

Title: 000254548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15ClO
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: -886.560624506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7981 0.6722 -0.8414 1.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8772 -72.2011 -82.1289 1.3599 -3.5050 -0.6976

JOB |

Energies

Energy Value Units
SCF Done: -886.560633096 Eh
Zero-point correction 0.224409 Eh
Thermal correction to Energy 0.235083 Eh
Thermal correction to Enthalpy 0.236027 Eh
Thermal correction to Gibbs Free Energy 0.186450 Eh
Sum of electronic and zero-point Energies -886.336224 Eh
Sum of electronic and thermal Energies -886.325550 Eh
Sum of electronic and thermal Enthalpies -886.324606 Eh
Sum of electronic and thermal Free Energies -886.374183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4724 1.2459 -0.1426 1.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7806 -75.3084 -72.8011 -7.9517 -2.6320 -0.7488

Report data Creative Commons License
This HTML file Creative Commons License