GENERAL INFO

Title: 000232205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139382
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: -809.376694972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6509 -0.0926 -1.8948 2.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3653 -105.8989 -109.5550 10.3771 4.4723 2.1087

JOB |

Energies

Energy Value Units
SCF Done: -809.376655792 Eh
Zero-point correction 0.340130 Eh
Thermal correction to Energy 0.358633 Eh
Thermal correction to Enthalpy 0.359577 Eh
Thermal correction to Gibbs Free Energy 0.292686 Eh
Sum of electronic and zero-point Energies -809.036525 Eh
Sum of electronic and thermal Energies -809.018023 Eh
Sum of electronic and thermal Enthalpies -809.017079 Eh
Sum of electronic and thermal Free Energies -809.083970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6522 0.9424 -1.6457 2.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2347 -105.6338 -110.1686 11.1139 0.0757 -0.0667

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