GENERAL INFO

Title: 000236098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136685
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: -734.286988940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4631 0.9507 1.0582 1.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1579 -102.6862 -103.1725 -6.5184 2.1283 0.3033

JOB |

Energies

Energy Value Units
SCF Done: -734.286960366 Eh
Zero-point correction 0.334011 Eh
Thermal correction to Energy 0.353072 Eh
Thermal correction to Enthalpy 0.354017 Eh
Thermal correction to Gibbs Free Energy 0.283956 Eh
Sum of electronic and zero-point Energies -733.952950 Eh
Sum of electronic and thermal Energies -733.933888 Eh
Sum of electronic and thermal Enthalpies -733.932944 Eh
Sum of electronic and thermal Free Energies -734.003004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3704 -0.8405 -1.1809 1.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7575 -104.1655 -103.3807 5.3308 -0.7016 0.5593

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