GENERAL INFO

Title: 000241780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O3
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: -691.641230506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9740 1.5058 -4.0646 5.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6844 -87.4823 -91.5282 2.4280 -7.7387 -2.4918

JOB |

Energies

Energy Value Units
SCF Done: -691.641209012 Eh
Zero-point correction 0.251087 Eh
Thermal correction to Energy 0.267594 Eh
Thermal correction to Enthalpy 0.268538 Eh
Thermal correction to Gibbs Free Energy 0.207680 Eh
Sum of electronic and zero-point Energies -691.390122 Eh
Sum of electronic and thermal Energies -691.373615 Eh
Sum of electronic and thermal Enthalpies -691.372671 Eh
Sum of electronic and thermal Free Energies -691.433529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6981 1.8506 -4.1144 5.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9079 -87.0948 -93.5367 2.5556 -7.4979 -1.9490

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