GENERAL INFO

Title: 000237211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144686
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: -734.254748348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7265 -0.5146 -0.1726 2.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6788 -101.5076 -99.1666 -3.4251 1.3002 2.2861

JOB |

Energies

Energy Value Units
SCF Done: -734.254699110 Eh
Zero-point correction 0.335586 Eh
Thermal correction to Energy 0.352944 Eh
Thermal correction to Enthalpy 0.353888 Eh
Thermal correction to Gibbs Free Energy 0.290485 Eh
Sum of electronic and zero-point Energies -733.919113 Eh
Sum of electronic and thermal Energies -733.901755 Eh
Sum of electronic and thermal Enthalpies -733.900811 Eh
Sum of electronic and thermal Free Energies -733.964215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7201 0.4854 0.3088 2.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1195 -101.2634 -99.6927 3.0301 -1.3664 2.6524

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