GENERAL INFO

Title: 000216438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O2
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: -735.434124518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4141 -0.9062 -1.6334 1.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3081 -99.8478 -109.6161 -3.1209 -5.2118 -1.7296

JOB |

Energies

Energy Value Units
SCF Done: -735.434031130 Eh
Zero-point correction 0.355660 Eh
Thermal correction to Energy 0.374176 Eh
Thermal correction to Enthalpy 0.375120 Eh
Thermal correction to Gibbs Free Energy 0.307348 Eh
Sum of electronic and zero-point Energies -735.078371 Eh
Sum of electronic and thermal Energies -735.059855 Eh
Sum of electronic and thermal Enthalpies -735.058911 Eh
Sum of electronic and thermal Free Energies -735.126683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5824 0.7195 -1.6744 1.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3643 -99.1963 -108.9313 -2.2598 5.7016 0.1852

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