GENERAL INFO

Title: 000042437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31889
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: -842.903862442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9304 -2.2432 -0.6466 2.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9818 -111.9526 -108.0385 0.2740 0.4451 0.9657

JOB |

Energies

Energy Value Units
SCF Done: -842.903848443 Eh
Zero-point correction 0.270331 Eh
Thermal correction to Energy 0.288132 Eh
Thermal correction to Enthalpy 0.289077 Eh
Thermal correction to Gibbs Free Energy 0.224066 Eh
Sum of electronic and zero-point Energies -842.633517 Eh
Sum of electronic and thermal Energies -842.615716 Eh
Sum of electronic and thermal Enthalpies -842.614772 Eh
Sum of electronic and thermal Free Energies -842.679782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9420 2.2501 0.6046 2.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8683 -112.0350 -107.9186 0.0215 -1.3827 1.1386

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