GENERAL INFO

Title: 000217992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O4
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: -880.952027015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7061 2.3646 5.0843 7.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7299 -123.2125 -115.8147 -10.5352 -20.1470 2.3308

JOB |

Energies

Energy Value Units
SCF Done: -880.951986077 Eh
Zero-point correction 0.276613 Eh
Thermal correction to Energy 0.294711 Eh
Thermal correction to Enthalpy 0.295656 Eh
Thermal correction to Gibbs Free Energy 0.226915 Eh
Sum of electronic and zero-point Energies -880.675373 Eh
Sum of electronic and thermal Energies -880.657275 Eh
Sum of electronic and thermal Enthalpies -880.656331 Eh
Sum of electronic and thermal Free Energies -880.725071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6879 -4.9279 2.7066 7.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3847 -117.8694 -121.6271 -20.4479 9.7548 -3.4471

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