GENERAL INFO

Title: 000170232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 O 3
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: -1073.74271391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9750 3.9981 -3.3053 5.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9756 -96.1805 -86.5581 -6.0338 1.5309 4.9086

JOB |

Energies

Energy Value Units
SCF Done: -1073.74267272 Eh
Zero-point correction 0.211779 Eh
Thermal correction to Energy 0.225857 Eh
Thermal correction to Enthalpy 0.226801 Eh
Thermal correction to Gibbs Free Energy 0.171764 Eh
Sum of electronic and zero-point Energies -1073.530894 Eh
Sum of electronic and thermal Energies -1073.516816 Eh
Sum of electronic and thermal Enthalpies -1073.515872 Eh
Sum of electronic and thermal Free Energies -1073.570909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9009 3.5464 3.1330 5.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6108 -99.2275 -86.2651 7.3494 1.0689 -4.6974

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