GENERAL INFO

Title: 000245444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O4
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: -728.742772166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5624 -2.7304 -3.2386 4.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4618 -86.8711 -97.4279 -6.2539 0.2537 -0.6441

JOB |

Energies

Energy Value Units
SCF Done: -728.742819679 Eh
Zero-point correction 0.256110 Eh
Thermal correction to Energy 0.270842 Eh
Thermal correction to Enthalpy 0.271786 Eh
Thermal correction to Gibbs Free Energy 0.211767 Eh
Sum of electronic and zero-point Energies -728.486710 Eh
Sum of electronic and thermal Energies -728.471977 Eh
Sum of electronic and thermal Enthalpies -728.471033 Eh
Sum of electronic and thermal Free Energies -728.531053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1515 -3.9322 -1.2127 4.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0656 -96.4445 -89.0075 0.6534 5.7512 1.8304

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