GENERAL INFO

Title: 000188454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 O 2
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: -692.580516198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1717 -1.2707 0.0714 2.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2982 -82.7063 -99.8762 8.2196 -0.3062 -1.2997

JOB |

Energies

Energy Value Units
SCF Done: -692.580496257 Eh
Zero-point correction 0.260452 Eh
Thermal correction to Energy 0.275463 Eh
Thermal correction to Enthalpy 0.276407 Eh
Thermal correction to Gibbs Free Energy 0.219369 Eh
Sum of electronic and zero-point Energies -692.320044 Eh
Sum of electronic and thermal Energies -692.305033 Eh
Sum of electronic and thermal Enthalpies -692.304089 Eh
Sum of electronic and thermal Free Energies -692.361127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2258 1.1750 0.0199 2.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9463 -81.8702 -99.9694 7.9894 -0.0342 0.0187

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