GENERAL INFO

Title: 000231493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O4
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: -844.105789682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9106 -1.3258 -0.8977 2.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4048 -111.4514 -107.8136 -2.0433 2.3306 -3.3889

JOB |

Energies

Energy Value Units
SCF Done: -844.105786885 Eh
Zero-point correction 0.292855 Eh
Thermal correction to Energy 0.311134 Eh
Thermal correction to Enthalpy 0.312078 Eh
Thermal correction to Gibbs Free Energy 0.242188 Eh
Sum of electronic and zero-point Energies -843.812932 Eh
Sum of electronic and thermal Energies -843.794653 Eh
Sum of electronic and thermal Enthalpies -843.793709 Eh
Sum of electronic and thermal Free Energies -843.863599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7552 1.4767 0.9745 2.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5807 -111.3608 -107.6182 3.6436 -0.3467 -2.8802

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