GENERAL INFO

Title: 000155224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 2
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: -734.282957261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0936 -0.2828 -1.3013 1.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5825 -96.2229 -111.1357 -0.5409 3.2397 1.8190

JOB |

Energies

Energy Value Units
SCF Done: -734.282909705 Eh
Zero-point correction 0.332001 Eh
Thermal correction to Energy 0.351639 Eh
Thermal correction to Enthalpy 0.352583 Eh
Thermal correction to Gibbs Free Energy 0.281591 Eh
Sum of electronic and zero-point Energies -733.950909 Eh
Sum of electronic and thermal Energies -733.931270 Eh
Sum of electronic and thermal Enthalpies -733.930326 Eh
Sum of electronic and thermal Free Energies -734.001318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0853 -0.3609 -1.2824 1.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5769 -96.0338 -111.2220 -0.1951 3.0290 1.1252

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