GENERAL INFO

Title: 000072540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45826
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: -805.781449731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8070 0.0092 3.8575 3.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3592 -97.2314 -105.8515 16.2360 11.5181 -2.7604

JOB |

Energies

Energy Value Units
SCF Done: -805.781455398 Eh
Zero-point correction 0.273374 Eh
Thermal correction to Energy 0.289040 Eh
Thermal correction to Enthalpy 0.289984 Eh
Thermal correction to Gibbs Free Energy 0.231262 Eh
Sum of electronic and zero-point Energies -805.508081 Eh
Sum of electronic and thermal Energies -805.492416 Eh
Sum of electronic and thermal Enthalpies -805.491471 Eh
Sum of electronic and thermal Free Energies -805.550193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8298 -0.0125 -3.8527 3.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0025 -97.4815 -105.9084 -16.5582 11.6662 2.9018

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