GENERAL INFO

Title: 000258820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160733
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: -882.152778011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6249 -1.7898 0.6165 1.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9224 -106.9812 -114.1110 0.3099 -1.8413 -4.2835

JOB |

Energies

Energy Value Units
SCF Done: -882.152776069 Eh
Zero-point correction 0.297769 Eh
Thermal correction to Energy 0.317346 Eh
Thermal correction to Enthalpy 0.318290 Eh
Thermal correction to Gibbs Free Energy 0.246590 Eh
Sum of electronic and zero-point Energies -881.855007 Eh
Sum of electronic and thermal Energies -881.835430 Eh
Sum of electronic and thermal Enthalpies -881.834486 Eh
Sum of electronic and thermal Free Energies -881.906186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3830 1.5647 -1.1736 1.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9527 -110.3533 -111.3227 0.7705 0.9343 -5.3142

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