GENERAL INFO

Title: 000286231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O3
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: -809.334338559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1829 -3.6299 -1.2374 5.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2564 -116.5669 -111.0898 9.0974 -5.3435 -3.1814

JOB |

Energies

Energy Value Units
SCF Done: -809.334291489 Eh
Zero-point correction 0.338630 Eh
Thermal correction to Energy 0.356831 Eh
Thermal correction to Enthalpy 0.357776 Eh
Thermal correction to Gibbs Free Energy 0.294116 Eh
Sum of electronic and zero-point Energies -808.995661 Eh
Sum of electronic and thermal Energies -808.977460 Eh
Sum of electronic and thermal Enthalpies -808.976516 Eh
Sum of electronic and thermal Free Energies -809.040176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1211 -3.5757 1.5606 5.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2771 -116.9532 -112.2459 -9.8994 -3.7440 3.9624

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