GENERAL INFO

Title: 000183959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112991
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: -805.694005011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4938 1.8183 -0.8841 2.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9711 -100.0787 -104.6356 1.9493 0.2641 -0.0607

JOB |

Energies

Energy Value Units
SCF Done: -805.693976204 Eh
Zero-point correction 0.267704 Eh
Thermal correction to Energy 0.286034 Eh
Thermal correction to Enthalpy 0.286978 Eh
Thermal correction to Gibbs Free Energy 0.221171 Eh
Sum of electronic and zero-point Energies -805.426272 Eh
Sum of electronic and thermal Energies -805.407942 Eh
Sum of electronic and thermal Enthalpies -805.406998 Eh
Sum of electronic and thermal Free Energies -805.472805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7115 -1.9157 -0.3938 2.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5548 -100.2470 -104.5027 0.1313 0.2175 -1.3628

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