GENERAL INFO

Title: 000157575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -841.974100859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9123 1.7057 0.6417 2.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7336 -107.3859 -98.9064 0.6144 -1.3491 3.4701

JOB |

Energies

Energy Value Units
SCF Done: -841.974067576 Eh
Zero-point correction 0.258607 Eh
Thermal correction to Energy 0.276570 Eh
Thermal correction to Enthalpy 0.277514 Eh
Thermal correction to Gibbs Free Energy 0.213031 Eh
Sum of electronic and zero-point Energies -841.715460 Eh
Sum of electronic and thermal Energies -841.697498 Eh
Sum of electronic and thermal Enthalpies -841.696554 Eh
Sum of electronic and thermal Free Energies -841.761036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8585 -1.6483 0.8367 2.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8107 -108.0779 -98.4676 0.7668 1.0734 -2.3363

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