GENERAL INFO

Title: 000228240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142512
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: -729.957369779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2488 -0.3516 2.0386 2.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5772 -82.4628 -94.7228 1.0069 2.8750 -1.2350

JOB |

Energies

Energy Value Units
SCF Done: -729.957237704 Eh
Zero-point correction 0.278733 Eh
Thermal correction to Energy 0.294122 Eh
Thermal correction to Enthalpy 0.295066 Eh
Thermal correction to Gibbs Free Energy 0.235591 Eh
Sum of electronic and zero-point Energies -729.678504 Eh
Sum of electronic and thermal Energies -729.663116 Eh
Sum of electronic and thermal Enthalpies -729.662171 Eh
Sum of electronic and thermal Free Energies -729.721647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2091 -0.3640 2.0405 2.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1868 -82.6098 -95.0336 1.5078 2.6919 -1.4127

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