GENERAL INFO

Title: 000217659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O3
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: -692.824830772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0469 -2.0838 0.2711 2.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9220 -98.6556 -84.0543 5.4085 0.6387 3.1094

JOB |

Energies

Energy Value Units
SCF Done: -692.824834726 Eh
Zero-point correction 0.277187 Eh
Thermal correction to Energy 0.293344 Eh
Thermal correction to Enthalpy 0.294288 Eh
Thermal correction to Gibbs Free Energy 0.231350 Eh
Sum of electronic and zero-point Energies -692.547647 Eh
Sum of electronic and thermal Energies -692.531491 Eh
Sum of electronic and thermal Enthalpies -692.530547 Eh
Sum of electronic and thermal Free Energies -692.593485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3600 -2.0670 0.1294 2.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7831 -100.6079 -83.3099 -1.2916 1.7118 0.1220

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