GENERAL INFO

Title: 000221675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O3
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: -729.691401311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9661 1.9431 1.1126 2.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9614 -96.5732 -91.6488 6.3821 -1.1177 -0.6896

JOB |

Energies

Energy Value Units
SCF Done: -729.691399832 Eh
Zero-point correction 0.260480 Eh
Thermal correction to Energy 0.277118 Eh
Thermal correction to Enthalpy 0.278062 Eh
Thermal correction to Gibbs Free Energy 0.212714 Eh
Sum of electronic and zero-point Energies -729.430919 Eh
Sum of electronic and thermal Energies -729.414282 Eh
Sum of electronic and thermal Enthalpies -729.413338 Eh
Sum of electronic and thermal Free Energies -729.478685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9606 -1.1021 1.9547 2.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4955 -91.9323 -97.4309 -0.2765 5.2717 0.8728

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