GENERAL INFO

Title: 000178026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104845
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: -881.201101789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8953 -3.5017 0.3122 3.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6077 -102.0068 -106.3368 8.6487 -7.5389 -4.3976

JOB |

Energies

Energy Value Units
SCF Done: -881.201067537 Eh
Zero-point correction 0.289749 Eh
Thermal correction to Energy 0.308896 Eh
Thermal correction to Enthalpy 0.309841 Eh
Thermal correction to Gibbs Free Energy 0.241591 Eh
Sum of electronic and zero-point Energies -880.911319 Eh
Sum of electronic and thermal Energies -880.892171 Eh
Sum of electronic and thermal Enthalpies -880.891227 Eh
Sum of electronic and thermal Free Energies -880.959476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7264 3.5833 0.3633 3.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1455 -99.3915 -108.6462 -9.6034 6.4317 -2.5740

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