GENERAL INFO

Title: 000226151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O3
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: -807.011273963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7240 -1.5163 -0.1744 1.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0441 -103.8982 -103.6137 2.5536 -5.5456 0.6547

JOB |

Energies

Energy Value Units
SCF Done: -807.011195445 Eh
Zero-point correction 0.295977 Eh
Thermal correction to Energy 0.313091 Eh
Thermal correction to Enthalpy 0.314036 Eh
Thermal correction to Gibbs Free Energy 0.249926 Eh
Sum of electronic and zero-point Energies -806.715218 Eh
Sum of electronic and thermal Energies -806.698104 Eh
Sum of electronic and thermal Enthalpies -806.697160 Eh
Sum of electronic and thermal Free Energies -806.761270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8943 1.3820 -0.3756 1.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1198 -102.9680 -103.3472 3.3850 5.1614 0.0941

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