GENERAL INFO

Title: 000106532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 3
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: -653.604778662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0232 -3.0521 0.6624 4.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9105 -84.1961 -88.9550 1.9913 -0.5824 0.3543

JOB |

Energies

Energy Value Units
SCF Done: -653.604827299 Eh
Zero-point correction 0.247427 Eh
Thermal correction to Energy 0.262987 Eh
Thermal correction to Enthalpy 0.263931 Eh
Thermal correction to Gibbs Free Energy 0.203677 Eh
Sum of electronic and zero-point Energies -653.357401 Eh
Sum of electronic and thermal Energies -653.341840 Eh
Sum of electronic and thermal Enthalpies -653.340896 Eh
Sum of electronic and thermal Free Energies -653.401150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1745 -2.6280 -1.3818 4.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6934 -84.4344 -88.9292 -2.7542 -1.4273 0.7392

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