GENERAL INFO

Title: 000251236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.281244761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1030 0.8049 -1.0895 1.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6762 -100.7997 -108.0197 2.1085 -4.3641 6.1393

JOB |

Energies

Energy Value Units
SCF Done: -734.281169079 Eh
Zero-point correction 0.331799 Eh
Thermal correction to Energy 0.350331 Eh
Thermal correction to Enthalpy 0.351275 Eh
Thermal correction to Gibbs Free Energy 0.285485 Eh
Sum of electronic and zero-point Energies -733.949370 Eh
Sum of electronic and thermal Energies -733.930838 Eh
Sum of electronic and thermal Enthalpies -733.929894 Eh
Sum of electronic and thermal Free Energies -733.995684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1131 0.2128 -1.3368 1.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7318 -97.3043 -111.3858 -0.0344 -4.9594 0.5063

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