GENERAL INFO

Title: 000277115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O3
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: -653.585392986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3616 2.4888 0.9272 4.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0273 -77.2345 -84.9435 -10.8973 -0.3653 -0.5262

JOB |

Energies

Energy Value Units
SCF Done: -653.585337512 Eh
Zero-point correction 0.247665 Eh
Thermal correction to Energy 0.263433 Eh
Thermal correction to Enthalpy 0.264377 Eh
Thermal correction to Gibbs Free Energy 0.203067 Eh
Sum of electronic and zero-point Energies -653.337673 Eh
Sum of electronic and thermal Energies -653.321904 Eh
Sum of electronic and thermal Enthalpies -653.320960 Eh
Sum of electronic and thermal Free Energies -653.382270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1121 2.7616 -1.0226 4.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3047 -79.6608 -84.9678 12.0380 -0.5326 0.7607

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