GENERAL INFO

Title: 000294862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClO
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: -923.453964731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5843 -2.5533 1.9873 4.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9763 -79.1580 -83.7382 -2.8337 6.3853 1.9069

JOB |

Energies

Energy Value Units
SCF Done: -923.453931404 Eh
Zero-point correction 0.202672 Eh
Thermal correction to Energy 0.215607 Eh
Thermal correction to Enthalpy 0.216552 Eh
Thermal correction to Gibbs Free Energy 0.163650 Eh
Sum of electronic and zero-point Energies -923.251260 Eh
Sum of electronic and thermal Energies -923.238324 Eh
Sum of electronic and thermal Enthalpies -923.237380 Eh
Sum of electronic and thermal Free Energies -923.290281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8247 2.6221 1.5132 4.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3990 -78.6902 -82.3512 -3.5087 -6.1466 -1.4928

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