GENERAL INFO

Title: 000284719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O3
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: -805.790998796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0450 -3.6089 1.0500 3.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1799 -102.4701 -104.0990 6.4765 -2.3255 -5.7831

JOB |

Energies

Energy Value Units
SCF Done: -805.790978725 Eh
Zero-point correction 0.271335 Eh
Thermal correction to Energy 0.288994 Eh
Thermal correction to Enthalpy 0.289938 Eh
Thermal correction to Gibbs Free Energy 0.222557 Eh
Sum of electronic and zero-point Energies -805.519644 Eh
Sum of electronic and thermal Energies -805.501985 Eh
Sum of electronic and thermal Enthalpies -805.501041 Eh
Sum of electronic and thermal Free Energies -805.568421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6925 3.5851 -0.8938 3.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1008 -104.6060 -104.6124 -3.4789 3.2263 -5.0332

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