GENERAL INFO

Title: 000140937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73747
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: -729.932069699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1679 1.4898 -0.6637 1.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0996 -90.4453 -96.3767 3.1418 4.9077 -2.5034

JOB |

Energies

Energy Value Units
SCF Done: -729.932105390 Eh
Zero-point correction 0.273431 Eh
Thermal correction to Energy 0.291199 Eh
Thermal correction to Enthalpy 0.292143 Eh
Thermal correction to Gibbs Free Energy 0.225385 Eh
Sum of electronic and zero-point Energies -729.658675 Eh
Sum of electronic and thermal Energies -729.640906 Eh
Sum of electronic and thermal Enthalpies -729.639962 Eh
Sum of electronic and thermal Free Energies -729.706720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1864 1.3619 0.8939 1.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2448 -91.5081 -95.3628 -3.9224 4.7844 3.1475

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