GENERAL INFO

Title: 000230968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140455
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: -804.855582963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0402 0.3627 2.0395 2.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3496 -102.9867 -98.4668 4.8252 5.0619 -4.7968

JOB |

Energies

Energy Value Units
SCF Done: -804.855628491 Eh
Zero-point correction 0.265165 Eh
Thermal correction to Energy 0.281069 Eh
Thermal correction to Enthalpy 0.282013 Eh
Thermal correction to Gibbs Free Energy 0.219609 Eh
Sum of electronic and zero-point Energies -804.590463 Eh
Sum of electronic and thermal Energies -804.574560 Eh
Sum of electronic and thermal Enthalpies -804.573615 Eh
Sum of electronic and thermal Free Energies -804.636020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0452 -0.2782 2.0526 2.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9539 -99.2527 -101.0728 3.9536 6.5749 -4.7489

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