GENERAL INFO

Title: 000170285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -923.684890886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2503 -2.8475 0.0365 3.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7779 -78.0923 -72.2196 4.4299 -0.1037 0.0983

JOB |

Energies

Energy Value Units
SCF Done: -923.684897311 Eh
Zero-point correction 0.218466 Eh
Thermal correction to Energy 0.231833 Eh
Thermal correction to Enthalpy 0.232778 Eh
Thermal correction to Gibbs Free Energy 0.175411 Eh
Sum of electronic and zero-point Energies -923.466431 Eh
Sum of electronic and thermal Energies -923.453064 Eh
Sum of electronic and thermal Enthalpies -923.452120 Eh
Sum of electronic and thermal Free Energies -923.509486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3077 -2.8218 0.0015 3.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9688 -78.2018 -72.2182 -6.6333 -0.0707 -0.0090

Report data Creative Commons License
This HTML file Creative Commons License