GENERAL INFO

Title: 000066751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39175
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: -734.279268212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7023 2.0640 0.0496 2.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2439 -106.0474 -105.4307 -8.6905 -0.1754 -0.0751

JOB |

Energies

Energy Value Units
SCF Done: -734.279273602 Eh
Zero-point correction 0.335146 Eh
Thermal correction to Energy 0.353990 Eh
Thermal correction to Enthalpy 0.354934 Eh
Thermal correction to Gibbs Free Energy 0.283906 Eh
Sum of electronic and zero-point Energies -733.944128 Eh
Sum of electronic and thermal Energies -733.925283 Eh
Sum of electronic and thermal Enthalpies -733.924339 Eh
Sum of electronic and thermal Free Energies -733.995368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7120 2.0612 0.0007 2.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8066 -105.9764 -105.4275 -9.4678 0.0325 -0.0023

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