GENERAL INFO

Title: 000229852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O5
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: -956.069391152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1462 7.7021 -1.2820 7.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4146 -125.4176 -112.1457 -30.8383 0.8464 0.1954

JOB |

Energies

Energy Value Units
SCF Done: -956.069388325 Eh
Zero-point correction 0.281191 Eh
Thermal correction to Energy 0.299061 Eh
Thermal correction to Enthalpy 0.300005 Eh
Thermal correction to Gibbs Free Energy 0.232523 Eh
Sum of electronic and zero-point Energies -955.788197 Eh
Sum of electronic and thermal Energies -955.770328 Eh
Sum of electronic and thermal Enthalpies -955.769383 Eh
Sum of electronic and thermal Free Energies -955.836865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1542 -7.7601 -0.8645 7.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4760 -125.1816 -112.2640 -30.2460 0.9212 -0.3727

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