GENERAL INFO

Title: 000184624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112545
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: -691.633761040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1695 -2.5421 -0.9521 3.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6014 -88.6095 -91.4003 -6.8601 8.0060 -1.8280

JOB |

Energies

Energy Value Units
SCF Done: -691.633757404 Eh
Zero-point correction 0.251277 Eh
Thermal correction to Energy 0.267006 Eh
Thermal correction to Enthalpy 0.267950 Eh
Thermal correction to Gibbs Free Energy 0.207945 Eh
Sum of electronic and zero-point Energies -691.382481 Eh
Sum of electronic and thermal Energies -691.366752 Eh
Sum of electronic and thermal Enthalpies -691.365807 Eh
Sum of electronic and thermal Free Energies -691.425812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2458 2.4547 1.0036 3.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1987 -88.2883 -91.4270 6.8726 -7.7546 -2.1385

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