GENERAL INFO

Title: 000135402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 3
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: -805.846705934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8205 -0.1444 0.0777 2.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8347 -100.8192 -105.6355 -10.5907 -3.0823 -0.0210

JOB |

Energies

Energy Value Units
SCF Done: -805.846702195 Eh
Zero-point correction 0.273393 Eh
Thermal correction to Energy 0.290438 Eh
Thermal correction to Enthalpy 0.291382 Eh
Thermal correction to Gibbs Free Energy 0.226056 Eh
Sum of electronic and zero-point Energies -805.573309 Eh
Sum of electronic and thermal Energies -805.556264 Eh
Sum of electronic and thermal Enthalpies -805.555320 Eh
Sum of electronic and thermal Free Energies -805.620646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8203 -0.0500 0.1619 2.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9476 -100.1514 -105.4457 -11.0576 -3.0211 0.0585

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