GENERAL INFO

Title: 000170608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 Cl 1 O 2
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: -1040.24069071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8521 -0.4541 0.2163 4.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4592 -93.7156 -94.2993 -1.4162 1.1259 3.0553

JOB |

Energies

Energy Value Units
SCF Done: -1040.24067352 Eh
Zero-point correction 0.281200 Eh
Thermal correction to Energy 0.296961 Eh
Thermal correction to Enthalpy 0.297906 Eh
Thermal correction to Gibbs Free Energy 0.237254 Eh
Sum of electronic and zero-point Energies -1039.959474 Eh
Sum of electronic and thermal Energies -1039.943712 Eh
Sum of electronic and thermal Enthalpies -1039.942768 Eh
Sum of electronic and thermal Free Energies -1040.003419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8123 0.7598 -0.2414 4.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8121 -94.8432 -93.5423 2.5767 -1.1387 3.1534

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