GENERAL INFO

Title: 000185441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 5
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: -881.111605238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2353 2.0344 0.2287 2.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8406 -106.3152 -107.0451 -0.2927 4.4198 -4.3267

JOB |

Energies

Energy Value Units
SCF Done: -881.111606882 Eh
Zero-point correction 0.289654 Eh
Thermal correction to Energy 0.309483 Eh
Thermal correction to Enthalpy 0.310428 Eh
Thermal correction to Gibbs Free Energy 0.239168 Eh
Sum of electronic and zero-point Energies -880.821953 Eh
Sum of electronic and thermal Energies -880.802123 Eh
Sum of electronic and thermal Enthalpies -880.801179 Eh
Sum of electronic and thermal Free Energies -880.872439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3268 -2.0115 0.3044 2.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3826 -105.6145 -107.1409 -1.6260 -4.9261 5.1454

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