GENERAL INFO

Title: 000221920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130375
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: -804.848446219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4766 0.5950 1.7827 1.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4219 -99.0966 -101.1706 -2.7482 -0.5606 -6.1726

JOB |

Energies

Energy Value Units
SCF Done: -804.848380368 Eh
Zero-point correction 0.263830 Eh
Thermal correction to Energy 0.281246 Eh
Thermal correction to Enthalpy 0.282191 Eh
Thermal correction to Gibbs Free Energy 0.216498 Eh
Sum of electronic and zero-point Energies -804.584550 Eh
Sum of electronic and thermal Energies -804.567134 Eh
Sum of electronic and thermal Enthalpies -804.566190 Eh
Sum of electronic and thermal Free Energies -804.631882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5618 0.5591 -1.7698 1.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8026 -98.7389 -101.1726 3.4085 -1.0478 6.1717

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