GENERAL INFO

Title: 000102977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83919
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: -767.661135043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1737 -2.5953 1.2864 3.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6648 -102.9310 -98.9183 -1.5285 2.4284 2.7455

JOB |

Energies

Energy Value Units
SCF Done: -767.661152603 Eh
Zero-point correction 0.267720 Eh
Thermal correction to Energy 0.283022 Eh
Thermal correction to Enthalpy 0.283966 Eh
Thermal correction to Gibbs Free Energy 0.223189 Eh
Sum of electronic and zero-point Energies -767.393432 Eh
Sum of electronic and thermal Energies -767.378131 Eh
Sum of electronic and thermal Enthalpies -767.377186 Eh
Sum of electronic and thermal Free Energies -767.437963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2290 2.8034 0.5423 3.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6044 -103.8107 -97.7782 -2.0980 -2.1992 -1.4423

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