GENERAL INFO

Title: 000098027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -691.631575410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6628 -1.3809 -0.0761 2.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3792 -90.7736 -92.5880 -2.1663 -0.0667 0.0297

JOB |

Energies

Energy Value Units
SCF Done: -691.631574242 Eh
Zero-point correction 0.253879 Eh
Thermal correction to Energy 0.269834 Eh
Thermal correction to Enthalpy 0.270779 Eh
Thermal correction to Gibbs Free Energy 0.207908 Eh
Sum of electronic and zero-point Energies -691.377696 Eh
Sum of electronic and thermal Energies -691.361740 Eh
Sum of electronic and thermal Enthalpies -691.360796 Eh
Sum of electronic and thermal Free Energies -691.423667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6660 -1.3789 0.0261 2.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5773 -90.7593 -92.5877 1.9029 0.0402 0.0372

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