GENERAL INFO

Title: 000094617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 1 O 1
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: -1039.99815002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1229 -2.1548 0.1359 3.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4356 -103.4653 -91.2393 -10.8968 1.5923 4.7938

JOB |

Energies

Energy Value Units
SCF Done: -1039.99809075 Eh
Zero-point correction 0.263620 Eh
Thermal correction to Energy 0.280066 Eh
Thermal correction to Enthalpy 0.281010 Eh
Thermal correction to Gibbs Free Energy 0.216946 Eh
Sum of electronic and zero-point Energies -1039.734471 Eh
Sum of electronic and thermal Energies -1039.718025 Eh
Sum of electronic and thermal Enthalpies -1039.717081 Eh
Sum of electronic and thermal Free Energies -1039.781144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0608 -2.1321 0.6131 3.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0514 -101.2865 -93.2204 -10.8454 2.9349 6.4202

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