GENERAL INFO

Title: 000147061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 3
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: -810.563109002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1318 -1.4948 1.4857 2.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2148 -122.8230 -108.7636 -1.5524 -0.3398 -3.8220

JOB |

Energies

Energy Value Units
SCF Done: -810.563126793 Eh
Zero-point correction 0.363448 Eh
Thermal correction to Energy 0.381407 Eh
Thermal correction to Enthalpy 0.382351 Eh
Thermal correction to Gibbs Free Energy 0.320108 Eh
Sum of electronic and zero-point Energies -810.199678 Eh
Sum of electronic and thermal Energies -810.181720 Eh
Sum of electronic and thermal Enthalpies -810.180775 Eh
Sum of electronic and thermal Free Energies -810.243019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1029 -1.4554 1.5642 2.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9097 -123.1735 -108.5078 -1.0942 -0.2720 -3.0943

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