GENERAL INFO

Title: 000115631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93782
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: -653.587836396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6231 -2.4776 0.8879 2.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3607 -80.1246 -81.6733 10.6641 -4.1326 0.9966

JOB |

Energies

Energy Value Units
SCF Done: -653.587859937 Eh
Zero-point correction 0.248442 Eh
Thermal correction to Energy 0.263529 Eh
Thermal correction to Enthalpy 0.264473 Eh
Thermal correction to Gibbs Free Energy 0.206127 Eh
Sum of electronic and zero-point Energies -653.339418 Eh
Sum of electronic and thermal Energies -653.324331 Eh
Sum of electronic and thermal Enthalpies -653.323387 Eh
Sum of electronic and thermal Free Energies -653.381733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5670 1.4383 2.2187 2.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0015 -78.8515 -82.8352 5.3086 9.2805 1.0696

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