GENERAL INFO

Title: 000200791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -728.481074729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4579 2.6915 0.0285 4.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2360 -92.1664 -96.0769 -6.9525 0.2833 1.3173

JOB |

Energies

Energy Value Units
SCF Done: -728.481080089 Eh
Zero-point correction 0.237461 Eh
Thermal correction to Energy 0.253158 Eh
Thermal correction to Enthalpy 0.254103 Eh
Thermal correction to Gibbs Free Energy 0.191594 Eh
Sum of electronic and zero-point Energies -728.243619 Eh
Sum of electronic and thermal Energies -728.227922 Eh
Sum of electronic and thermal Enthalpies -728.226977 Eh
Sum of electronic and thermal Free Energies -728.289486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4812 -2.6612 -0.0251 4.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6167 -92.3188 -96.1224 6.9180 -0.4474 0.9766

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