GENERAL INFO

Title: 000157564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -729.721658771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5956 3.1134 1.6973 3.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6129 -104.7997 -96.1688 2.5773 2.9344 -1.9957

JOB |

Energies

Energy Value Units
SCF Done: -729.721673453 Eh
Zero-point correction 0.260007 Eh
Thermal correction to Energy 0.275826 Eh
Thermal correction to Enthalpy 0.276770 Eh
Thermal correction to Gibbs Free Energy 0.217277 Eh
Sum of electronic and zero-point Energies -729.461666 Eh
Sum of electronic and thermal Energies -729.445848 Eh
Sum of electronic and thermal Enthalpies -729.444904 Eh
Sum of electronic and thermal Free Energies -729.504396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5678 -3.4054 1.0052 3.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5982 -104.6898 -95.9461 3.9136 -1.4056 0.2767

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