GENERAL INFO

Title: 000261623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O4
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: -729.962312716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4839 0.2076 2.4167 2.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0806 -98.4022 -88.2558 6.2654 -5.0840 0.0743

JOB |

Energies

Energy Value Units
SCF Done: -729.962386484 Eh
Zero-point correction 0.279879 Eh
Thermal correction to Energy 0.294467 Eh
Thermal correction to Enthalpy 0.295411 Eh
Thermal correction to Gibbs Free Energy 0.239061 Eh
Sum of electronic and zero-point Energies -729.682508 Eh
Sum of electronic and thermal Energies -729.667920 Eh
Sum of electronic and thermal Enthalpies -729.666975 Eh
Sum of electronic and thermal Free Energies -729.723325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4877 -0.2373 -2.4116 2.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5788 -98.9317 -88.3177 -5.3625 4.8462 0.2186

Report data Creative Commons License
This HTML file Creative Commons License