GENERAL INFO

Title: 000290959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O3
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: -771.374073912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6546 0.0920 0.0294 0.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3425 -103.2308 -101.0893 -1.4965 -1.3368 0.9182

JOB |

Energies

Energy Value Units
SCF Done: -771.374060112 Eh
Zero-point correction 0.339954 Eh
Thermal correction to Energy 0.354627 Eh
Thermal correction to Enthalpy 0.355572 Eh
Thermal correction to Gibbs Free Energy 0.300367 Eh
Sum of electronic and zero-point Energies -771.034107 Eh
Sum of electronic and thermal Energies -771.019433 Eh
Sum of electronic and thermal Enthalpies -771.018489 Eh
Sum of electronic and thermal Free Energies -771.073693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6546 -0.0909 -0.0325 0.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3472 -103.3403 -100.9892 1.4114 1.4102 0.7626

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