GENERAL INFO

Title: 000151323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -768.965944685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0436 2.4959 0.0912 3.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7673 -97.5888 -100.1185 14.6646 6.2150 3.1009

JOB |

Energies

Energy Value Units
SCF Done: -768.965942381 Eh
Zero-point correction 0.289101 Eh
Thermal correction to Energy 0.306727 Eh
Thermal correction to Enthalpy 0.307671 Eh
Thermal correction to Gibbs Free Energy 0.243476 Eh
Sum of electronic and zero-point Energies -768.676841 Eh
Sum of electronic and thermal Energies -768.659215 Eh
Sum of electronic and thermal Enthalpies -768.658271 Eh
Sum of electronic and thermal Free Energies -768.722467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0649 2.4795 -0.0485 3.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1972 -97.5967 -100.2137 -15.2223 6.0132 -3.0872

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