GENERAL INFO

Title: 000111347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88526
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: -881.185749159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2885 -0.1153 -2.4814 2.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6363 -104.4634 -110.1316 12.2561 -4.9793 -3.2445

JOB |

Energies

Energy Value Units
SCF Done: -881.185755714 Eh
Zero-point correction 0.290000 Eh
Thermal correction to Energy 0.309222 Eh
Thermal correction to Enthalpy 0.310167 Eh
Thermal correction to Gibbs Free Energy 0.240087 Eh
Sum of electronic and zero-point Energies -880.895755 Eh
Sum of electronic and thermal Energies -880.876533 Eh
Sum of electronic and thermal Enthalpies -880.875589 Eh
Sum of electronic and thermal Free Energies -880.945669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2588 -0.0416 -2.4866 2.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7042 -106.3602 -110.1032 9.4028 -4.5992 -2.6373

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