GENERAL INFO

Title: 000093990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -1120.87327595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0195 3.8768 0.4420 7.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2621 -112.3740 -113.6867 12.1809 1.2287 0.2364

JOB |

Energies

Energy Value Units
SCF Done: -1120.87327677 Eh
Zero-point correction 0.362780 Eh
Thermal correction to Energy 0.384279 Eh
Thermal correction to Enthalpy 0.385223 Eh
Thermal correction to Gibbs Free Energy 0.309069 Eh
Sum of electronic and zero-point Energies -1120.510497 Eh
Sum of electronic and thermal Energies -1120.488998 Eh
Sum of electronic and thermal Enthalpies -1120.488053 Eh
Sum of electronic and thermal Free Energies -1120.564207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2981 -3.3301 -0.8319 7.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0730 -109.6878 -113.7693 -7.5479 -2.6346 0.3817

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