GENERAL INFO

Title: 000274491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169833
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: -729.964243876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7122 -2.0391 2.1419 3.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4696 -89.0608 -94.3991 -0.2033 0.0234 7.0001

JOB |

Energies

Energy Value Units
SCF Done: -729.964170872 Eh
Zero-point correction 0.274983 Eh
Thermal correction to Energy 0.291002 Eh
Thermal correction to Enthalpy 0.291946 Eh
Thermal correction to Gibbs Free Energy 0.232323 Eh
Sum of electronic and zero-point Energies -729.689188 Eh
Sum of electronic and thermal Energies -729.673169 Eh
Sum of electronic and thermal Enthalpies -729.672225 Eh
Sum of electronic and thermal Free Energies -729.731847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7669 -2.3029 1.8344 3.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4836 -91.3632 -92.2995 0.0361 -0.1982 7.5269

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