GENERAL INFO

Title: 000265253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19ClO
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: -965.070252974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5511 -2.9981 -0.6859 4.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6088 -89.8334 -85.2391 -5.9853 -0.9337 -0.2274

JOB |

Energies

Energy Value Units
SCF Done: -965.070251982 Eh
Zero-point correction 0.275423 Eh
Thermal correction to Energy 0.289741 Eh
Thermal correction to Enthalpy 0.290685 Eh
Thermal correction to Gibbs Free Energy 0.235425 Eh
Sum of electronic and zero-point Energies -964.794829 Eh
Sum of electronic and thermal Energies -964.780511 Eh
Sum of electronic and thermal Enthalpies -964.779567 Eh
Sum of electronic and thermal Free Energies -964.834827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4543 -3.1796 0.1665 4.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0284 -90.0807 -85.3186 5.3739 -0.0002 -0.6154

Report data Creative Commons License
This HTML file Creative Commons License