GENERAL INFO

Title: 000101147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -729.973256470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1356 1.7324 0.1684 2.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7935 -87.7170 -94.4353 0.9629 1.5428 -1.2369

JOB |

Energies

Energy Value Units
SCF Done: -729.973116225 Eh
Zero-point correction 0.276156 Eh
Thermal correction to Energy 0.291790 Eh
Thermal correction to Enthalpy 0.292734 Eh
Thermal correction to Gibbs Free Energy 0.231851 Eh
Sum of electronic and zero-point Energies -729.696961 Eh
Sum of electronic and thermal Energies -729.681326 Eh
Sum of electronic and thermal Enthalpies -729.680382 Eh
Sum of electronic and thermal Free Energies -729.741265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1346 1.7340 -0.1528 2.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7903 -88.3205 -93.7311 1.1033 0.5176 -2.4534

Report data Creative Commons License
This HTML file Creative Commons License