GENERAL INFO

Title: 000226330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146737
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: -804.831909352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9892 4.9181 -1.1811 5.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9901 -101.4516 -98.8400 -3.4093 -5.3212 3.1443

JOB |

Energies

Energy Value Units
SCF Done: -804.831894477 Eh
Zero-point correction 0.262468 Eh
Thermal correction to Energy 0.280729 Eh
Thermal correction to Enthalpy 0.281673 Eh
Thermal correction to Gibbs Free Energy 0.214529 Eh
Sum of electronic and zero-point Energies -804.569427 Eh
Sum of electronic and thermal Energies -804.551166 Eh
Sum of electronic and thermal Enthalpies -804.550221 Eh
Sum of electronic and thermal Free Energies -804.617365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9832 4.8679 1.3834 5.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1429 -101.3283 -100.1022 3.1875 -4.2454 -3.9583

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