GENERAL INFO

Title: 000111428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 Cl 2 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: -1386.41191990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3102 -1.2145 -1.5609 3.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8285 -98.6359 -95.8731 -3.2443 -4.3157 -1.0664

JOB |

Energies

Energy Value Units
SCF Done: -1386.41194360 Eh
Zero-point correction 0.260466 Eh
Thermal correction to Energy 0.277380 Eh
Thermal correction to Enthalpy 0.278324 Eh
Thermal correction to Gibbs Free Energy 0.211721 Eh
Sum of electronic and zero-point Energies -1386.151477 Eh
Sum of electronic and thermal Energies -1386.134563 Eh
Sum of electronic and thermal Enthalpies -1386.133619 Eh
Sum of electronic and thermal Free Energies -1386.200223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2922 -1.2469 -1.5732 3.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6932 -98.6558 -96.0826 -2.4955 -3.7000 -1.0220

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