GENERAL INFO

Title: 000271475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O3
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: -810.604324573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1144 0.7623 1.1853 2.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2151 -127.8071 -111.1691 -7.5475 5.3986 7.8513

JOB |

Energies

Energy Value Units
SCF Done: -810.604310116 Eh
Zero-point correction 0.363211 Eh
Thermal correction to Energy 0.381247 Eh
Thermal correction to Enthalpy 0.382191 Eh
Thermal correction to Gibbs Free Energy 0.316677 Eh
Sum of electronic and zero-point Energies -810.241099 Eh
Sum of electronic and thermal Energies -810.223063 Eh
Sum of electronic and thermal Enthalpies -810.222119 Eh
Sum of electronic and thermal Free Energies -810.287633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0905 -0.8786 -1.1463 2.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5459 -126.6932 -112.2986 6.8985 -5.9117 9.0491

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