GENERAL INFO

Title: 000221747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130636
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: -734.281679607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4820 -0.3263 1.5662 1.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3981 -94.3682 -107.4328 -4.8648 5.7976 7.8578

JOB |

Energies

Energy Value Units
SCF Done: -734.281588775 Eh
Zero-point correction 0.332374 Eh
Thermal correction to Energy 0.351415 Eh
Thermal correction to Enthalpy 0.352359 Eh
Thermal correction to Gibbs Free Energy 0.280883 Eh
Sum of electronic and zero-point Energies -733.949215 Eh
Sum of electronic and thermal Energies -733.930173 Eh
Sum of electronic and thermal Enthalpies -733.929229 Eh
Sum of electronic and thermal Free Energies -734.000706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3733 -0.3709 -1.5859 1.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9749 -96.1273 -108.1436 4.8212 4.0033 -8.6168

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