GENERAL INFO

Title: 000240131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O4
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: -806.027248180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2489 -1.7082 0.0029 2.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3036 -98.4275 -98.9018 9.1193 0.9364 0.9965

JOB |

Energies

Energy Value Units
SCF Done: -806.027276152 Eh
Zero-point correction 0.286987 Eh
Thermal correction to Energy 0.305226 Eh
Thermal correction to Enthalpy 0.306170 Eh
Thermal correction to Gibbs Free Energy 0.236907 Eh
Sum of electronic and zero-point Energies -805.740289 Eh
Sum of electronic and thermal Energies -805.722051 Eh
Sum of electronic and thermal Enthalpies -805.721106 Eh
Sum of electronic and thermal Free Energies -805.790370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2971 1.4279 0.8135 2.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8293 -97.5704 -99.7409 9.1237 4.5311 -0.3323

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