GENERAL INFO

Title: 000221522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O3
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: -809.392515609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5991 -1.7835 0.5105 3.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7332 -104.0101 -106.5245 -9.0673 0.6591 -1.7428

JOB |

Energies

Energy Value Units
SCF Done: -809.392477058 Eh
Zero-point correction 0.338743 Eh
Thermal correction to Energy 0.357530 Eh
Thermal correction to Enthalpy 0.358474 Eh
Thermal correction to Gibbs Free Energy 0.290875 Eh
Sum of electronic and zero-point Energies -809.053734 Eh
Sum of electronic and thermal Energies -809.034947 Eh
Sum of electronic and thermal Enthalpies -809.034003 Eh
Sum of electronic and thermal Free Energies -809.101602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5812 -1.7554 -0.6761 3.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0133 -104.5518 -106.3360 9.1750 1.4536 1.6964

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