GENERAL INFO

Title: 000183456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -965.070602711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9068 0.9318 0.5946 4.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7903 -90.0249 -85.8477 6.7872 3.6203 1.6546

JOB |

Energies

Energy Value Units
SCF Done: -965.070536108 Eh
Zero-point correction 0.273542 Eh
Thermal correction to Energy 0.290254 Eh
Thermal correction to Enthalpy 0.291198 Eh
Thermal correction to Gibbs Free Energy 0.225316 Eh
Sum of electronic and zero-point Energies -964.796994 Eh
Sum of electronic and thermal Energies -964.780282 Eh
Sum of electronic and thermal Enthalpies -964.779338 Eh
Sum of electronic and thermal Free Energies -964.845220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9438 0.6372 -0.7254 4.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5258 -89.1684 -85.9506 -3.8116 4.4628 -1.7090

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