GENERAL INFO

Title: 000288217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184323
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: -804.834023606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4766 -3.2504 0.3758 3.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7507 -94.9586 -96.0251 8.3954 -1.0387 0.9362

JOB |

Energies

Energy Value Units
SCF Done: -804.834028703 Eh
Zero-point correction 0.263268 Eh
Thermal correction to Energy 0.281299 Eh
Thermal correction to Enthalpy 0.282243 Eh
Thermal correction to Gibbs Free Energy 0.213476 Eh
Sum of electronic and zero-point Energies -804.570761 Eh
Sum of electronic and thermal Energies -804.552730 Eh
Sum of electronic and thermal Enthalpies -804.551786 Eh
Sum of electronic and thermal Free Energies -804.620553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3616 3.2473 0.5072 3.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2535 -96.4103 -95.8110 -8.3446 -0.5453 -0.4027

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