GENERAL INFO

Title: 000190764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -767.739971765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0549 6.9164 -0.6267 9.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3323 -112.5100 -97.7430 10.6942 3.0200 4.7214

JOB |

Energies

Energy Value Units
SCF Done: -767.739955455 Eh
Zero-point correction 0.268041 Eh
Thermal correction to Energy 0.283080 Eh
Thermal correction to Enthalpy 0.284024 Eh
Thermal correction to Gibbs Free Energy 0.226902 Eh
Sum of electronic and zero-point Energies -767.471914 Eh
Sum of electronic and thermal Energies -767.456875 Eh
Sum of electronic and thermal Enthalpies -767.455931 Eh
Sum of electronic and thermal Free Energies -767.513054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0881 6.8827 0.6738 9.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6442 -112.5214 -97.8065 -10.9033 2.7498 -5.0247

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