GENERAL INFO

Title: 000259202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160418
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: -734.281924565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4216 1.0295 -1.6379 1.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1783 -93.7796 -110.6070 7.6472 -2.4909 5.0070

JOB |

Energies

Energy Value Units
SCF Done: -734.281957477 Eh
Zero-point correction 0.334650 Eh
Thermal correction to Energy 0.352566 Eh
Thermal correction to Enthalpy 0.353510 Eh
Thermal correction to Gibbs Free Energy 0.284901 Eh
Sum of electronic and zero-point Energies -733.947308 Eh
Sum of electronic and thermal Energies -733.929392 Eh
Sum of electronic and thermal Enthalpies -733.928447 Eh
Sum of electronic and thermal Free Energies -733.997056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5460 0.7964 -1.7290 1.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1854 -93.7396 -111.7268 7.3588 -2.3760 3.3478

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