GENERAL INFO

Title: 000227187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143400
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: -729.943187875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1142 -2.4678 -0.3302 3.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6260 -91.0649 -83.7399 9.3257 3.5681 1.5204

JOB |

Energies

Energy Value Units
SCF Done: -729.943200475 Eh
Zero-point correction 0.273110 Eh
Thermal correction to Energy 0.290254 Eh
Thermal correction to Enthalpy 0.291198 Eh
Thermal correction to Gibbs Free Energy 0.225627 Eh
Sum of electronic and zero-point Energies -729.670091 Eh
Sum of electronic and thermal Energies -729.652947 Eh
Sum of electronic and thermal Enthalpies -729.652002 Eh
Sum of electronic and thermal Free Energies -729.717574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1052 2.4878 -0.2545 3.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5910 -90.9679 -83.8273 9.4011 -3.2804 -1.7421

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