GENERAL INFO

Title: 000234834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137906
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: -804.849096038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6869 -3.2806 -4.0438 5.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0963 -103.9013 -101.7734 -7.5880 12.4464 -4.3461

JOB |

Energies

Energy Value Units
SCF Done: -804.849096721 Eh
Zero-point correction 0.265768 Eh
Thermal correction to Energy 0.282554 Eh
Thermal correction to Enthalpy 0.283499 Eh
Thermal correction to Gibbs Free Energy 0.219974 Eh
Sum of electronic and zero-point Energies -804.583328 Eh
Sum of electronic and thermal Energies -804.566542 Eh
Sum of electronic and thermal Enthalpies -804.565598 Eh
Sum of electronic and thermal Free Energies -804.629122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5918 4.4610 2.7087 5.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4149 -105.2807 -98.6133 3.1099 -14.1080 -1.7709

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