GENERAL INFO

Title: 000289319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClO2
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: -1037.86719080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1871 0.2022 0.0024 5.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0566 -92.4243 -86.8743 0.6091 0.0082 -0.0243

JOB |

Energies

Energy Value Units
SCF Done: -1037.86723970 Eh
Zero-point correction 0.242112 Eh
Thermal correction to Energy 0.253706 Eh
Thermal correction to Enthalpy 0.254650 Eh
Thermal correction to Gibbs Free Energy 0.204395 Eh
Sum of electronic and zero-point Energies -1037.625128 Eh
Sum of electronic and thermal Energies -1037.613534 Eh
Sum of electronic and thermal Enthalpies -1037.612590 Eh
Sum of electronic and thermal Free Energies -1037.662845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1415 -0.7174 0.0004 5.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1172 -92.7438 -86.8733 1.7889 -0.0009 -0.0003

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