GENERAL INFO

Title: 000178784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -925.819596874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7041 2.7906 0.4694 3.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3803 -83.7813 -79.5668 -11.4030 0.6004 -1.3713

JOB |

Energies

Energy Value Units
SCF Done: -925.819601896 Eh
Zero-point correction 0.245654 Eh
Thermal correction to Energy 0.260065 Eh
Thermal correction to Enthalpy 0.261010 Eh
Thermal correction to Gibbs Free Energy 0.202110 Eh
Sum of electronic and zero-point Energies -925.573948 Eh
Sum of electronic and thermal Energies -925.559536 Eh
Sum of electronic and thermal Enthalpies -925.558592 Eh
Sum of electronic and thermal Free Energies -925.617492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7127 2.7460 -0.6486 3.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3160 -83.0951 -79.7361 9.8815 -0.2538 1.9569

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