GENERAL INFO

Title: 000091332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59155
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: -729.725806838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3096 -1.6236 1.9697 2.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4828 -91.2982 -95.1602 5.4493 4.9128 2.5368

JOB |

Energies

Energy Value Units
SCF Done: -729.725761035 Eh
Zero-point correction 0.262866 Eh
Thermal correction to Energy 0.277792 Eh
Thermal correction to Enthalpy 0.278737 Eh
Thermal correction to Gibbs Free Energy 0.219849 Eh
Sum of electronic and zero-point Energies -729.462895 Eh
Sum of electronic and thermal Energies -729.447969 Eh
Sum of electronic and thermal Enthalpies -729.447024 Eh
Sum of electronic and thermal Free Energies -729.505912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3391 -1.4679 -2.0838 2.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2769 -91.7852 -95.8135 -5.7945 4.2465 -1.7304

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