GENERAL INFO

Title: 000221652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O4
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: -732.299219826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0978 0.2405 -2.4692 2.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7781 -89.8534 -89.7768 0.1174 2.6788 -0.4264

JOB |

Energies

Energy Value Units
SCF Done: -732.299245796 Eh
Zero-point correction 0.319132 Eh
Thermal correction to Energy 0.338209 Eh
Thermal correction to Enthalpy 0.339153 Eh
Thermal correction to Gibbs Free Energy 0.268664 Eh
Sum of electronic and zero-point Energies -731.980114 Eh
Sum of electronic and thermal Energies -731.961037 Eh
Sum of electronic and thermal Enthalpies -731.960093 Eh
Sum of electronic and thermal Free Energies -732.030582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6081 1.0309 -2.4344 2.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9936 -97.9191 -89.6419 -3.0394 -1.3248 -2.2369

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