GENERAL INFO

Title: 000221975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19ClO2
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: -1002.15285857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0312 -0.4962 -2.2919 4.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6259 -82.5687 -89.2072 -6.0682 -5.8378 2.0517

JOB |

Energies

Energy Value Units
SCF Done: -1002.15277607 Eh
Zero-point correction 0.276448 Eh
Thermal correction to Energy 0.291532 Eh
Thermal correction to Enthalpy 0.292477 Eh
Thermal correction to Gibbs Free Energy 0.233343 Eh
Sum of electronic and zero-point Energies -1001.876328 Eh
Sum of electronic and thermal Energies -1001.861244 Eh
Sum of electronic and thermal Enthalpies -1001.860300 Eh
Sum of electronic and thermal Free Energies -1001.919433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1913 0.7202 1.9158 4.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8914 -82.8772 -88.1653 6.5095 4.1545 2.1704

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