GENERAL INFO

Title: 000181840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105906
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: -805.786548363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9703 8.2744 -0.1050 8.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5995 -110.6402 -104.3300 0.4544 -6.2071 -0.3549

JOB |

Energies

Energy Value Units
SCF Done: -805.786557790 Eh
Zero-point correction 0.272492 Eh
Thermal correction to Energy 0.288828 Eh
Thermal correction to Enthalpy 0.289772 Eh
Thermal correction to Gibbs Free Energy 0.228990 Eh
Sum of electronic and zero-point Energies -805.514066 Eh
Sum of electronic and thermal Energies -805.497730 Eh
Sum of electronic and thermal Enthalpies -805.496785 Eh
Sum of electronic and thermal Free Energies -805.557568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0949 -8.2574 -0.1860 8.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7453 -111.0122 -104.2089 0.3587 6.0711 0.3752

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