GENERAL INFO

Title: 000249230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153489
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: -844.120094096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0133 -2.1011 -0.0327 2.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7868 -91.3607 -112.0594 0.5064 -11.3669 0.2395

JOB |

Energies

Energy Value Units
SCF Done: -844.120081275 Eh
Zero-point correction 0.290146 Eh
Thermal correction to Energy 0.309933 Eh
Thermal correction to Enthalpy 0.310877 Eh
Thermal correction to Gibbs Free Energy 0.236005 Eh
Sum of electronic and zero-point Energies -843.829935 Eh
Sum of electronic and thermal Energies -843.810148 Eh
Sum of electronic and thermal Enthalpies -843.809204 Eh
Sum of electronic and thermal Free Energies -843.884076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0384 -2.1009 -0.0356 2.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6322 -91.9862 -111.2305 0.1734 -11.6012 -0.0420

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