GENERAL INFO

Title: 000277925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O4
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: -804.896306392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5261 -0.3251 -0.3029 2.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5004 -93.2631 -101.4922 -2.7780 1.5979 -1.8336

JOB |

Energies

Energy Value Units
SCF Done: -804.896330229 Eh
Zero-point correction 0.263759 Eh
Thermal correction to Energy 0.281605 Eh
Thermal correction to Enthalpy 0.282549 Eh
Thermal correction to Gibbs Free Energy 0.214924 Eh
Sum of electronic and zero-point Energies -804.632571 Eh
Sum of electronic and thermal Energies -804.614725 Eh
Sum of electronic and thermal Enthalpies -804.613781 Eh
Sum of electronic and thermal Free Energies -804.681406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5424 0.1382 -0.3099 2.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7377 -93.3836 -101.7350 -3.1528 -1.4270 1.0032

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