GENERAL INFO

Title: 000296213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O2
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: -735.421758033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6760 2.0565 -5.4584 6.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9628 -103.2452 -109.3468 8.4030 -22.2961 5.9644

JOB |

Energies

Energy Value Units
SCF Done: -735.421730027 Eh
Zero-point correction 0.355677 Eh
Thermal correction to Energy 0.375416 Eh
Thermal correction to Enthalpy 0.376361 Eh
Thermal correction to Gibbs Free Energy 0.301981 Eh
Sum of electronic and zero-point Energies -735.066053 Eh
Sum of electronic and thermal Energies -735.046314 Eh
Sum of electronic and thermal Enthalpies -735.045369 Eh
Sum of electronic and thermal Free Energies -735.119749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6446 3.2587 -4.8481 6.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0056 -106.1562 -106.8715 13.4845 -20.4160 6.7907

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