GENERAL INFO

Title: 000166246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103677
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: -691.577952024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5659 -2.6020 -0.9011 3.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6845 -89.9278 -87.1167 -14.4077 -0.3696 -3.3003

JOB |

Energies

Energy Value Units
SCF Done: -691.577885049 Eh
Zero-point correction 0.255097 Eh
Thermal correction to Energy 0.269622 Eh
Thermal correction to Enthalpy 0.270566 Eh
Thermal correction to Gibbs Free Energy 0.212744 Eh
Sum of electronic and zero-point Energies -691.322788 Eh
Sum of electronic and thermal Energies -691.308263 Eh
Sum of electronic and thermal Enthalpies -691.307319 Eh
Sum of electronic and thermal Free Energies -691.365141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3350 2.3907 1.5926 3.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2627 -90.0091 -89.4645 13.1717 3.4925 -4.5895

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