GENERAL INFO

Title: 000109552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 3
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: -729.715956061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5402 -1.3219 2.1967 3.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1619 -93.9262 -95.6890 7.7822 -1.5698 1.8403

JOB |

Energies

Energy Value Units
SCF Done: -729.715909126 Eh
Zero-point correction 0.260327 Eh
Thermal correction to Energy 0.276479 Eh
Thermal correction to Enthalpy 0.277423 Eh
Thermal correction to Gibbs Free Energy 0.213842 Eh
Sum of electronic and zero-point Energies -729.455582 Eh
Sum of electronic and thermal Energies -729.439430 Eh
Sum of electronic and thermal Enthalpies -729.438486 Eh
Sum of electronic and thermal Free Energies -729.502067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5295 1.7020 -1.9313 3.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9211 -95.2606 -94.8526 -8.1101 1.1431 1.7738

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