GENERAL INFO

Title: 000197689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 O 4
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: -842.894114505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8481 -107.7054 -111.0792 -19.6144 -0.0370 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -842.894117146 Eh
Zero-point correction 0.265926 Eh
Thermal correction to Energy 0.285663 Eh
Thermal correction to Enthalpy 0.286607 Eh
Thermal correction to Gibbs Free Energy 0.215407 Eh
Sum of electronic and zero-point Energies -842.628192 Eh
Sum of electronic and thermal Energies -842.608454 Eh
Sum of electronic and thermal Enthalpies -842.607510 Eh
Sum of electronic and thermal Free Energies -842.678710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5877 -107.9652 -111.0792 19.6994 0.0108 -0.0002

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