GENERAL INFO

Title: 000229762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O4
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: -882.141769601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3500 5.1699 0.6038 5.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2736 -108.0488 -113.0994 -5.0482 -3.2831 1.3660

JOB |

Energies

Energy Value Units
SCF Done: -882.141765831 Eh
Zero-point correction 0.299194 Eh
Thermal correction to Energy 0.318139 Eh
Thermal correction to Enthalpy 0.319083 Eh
Thermal correction to Gibbs Free Energy 0.250915 Eh
Sum of electronic and zero-point Energies -881.842572 Eh
Sum of electronic and thermal Energies -881.823627 Eh
Sum of electronic and thermal Enthalpies -881.822682 Eh
Sum of electronic and thermal Free Energies -881.890851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6723 -5.1683 0.2303 5.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8672 -102.3177 -113.6331 8.7820 -0.7643 -0.1274

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