GENERAL INFO

Title: 000162446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101357
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: -691.622017220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4234 -3.7616 0.1521 4.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0747 -86.8374 -91.9438 0.4514 -0.7061 2.1263

JOB |

Energies

Energy Value Units
SCF Done: -691.622053518 Eh
Zero-point correction 0.254929 Eh
Thermal correction to Energy 0.269694 Eh
Thermal correction to Enthalpy 0.270638 Eh
Thermal correction to Gibbs Free Energy 0.212919 Eh
Sum of electronic and zero-point Energies -691.367124 Eh
Sum of electronic and thermal Energies -691.352359 Eh
Sum of electronic and thermal Enthalpies -691.351415 Eh
Sum of electronic and thermal Free Energies -691.409135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1978 -3.1311 0.0610 4.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1829 -87.3595 -91.0223 -0.0121 -1.1075 -2.5900

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