GENERAL INFO

Title: 000229846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141299
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: -691.618915158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0521 7.9716 -0.0028 8.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7622 -96.0041 -88.9176 14.2054 0.5494 3.5237

JOB |

Energies

Energy Value Units
SCF Done: -691.618904735 Eh
Zero-point correction 0.256080 Eh
Thermal correction to Energy 0.270681 Eh
Thermal correction to Enthalpy 0.271625 Eh
Thermal correction to Gibbs Free Energy 0.213856 Eh
Sum of electronic and zero-point Energies -691.362825 Eh
Sum of electronic and thermal Energies -691.348224 Eh
Sum of electronic and thermal Enthalpies -691.347279 Eh
Sum of electronic and thermal Free Energies -691.405048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0011 -7.9628 0.4934 8.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5111 -95.9982 -89.3298 -14.0662 0.2412 3.2750

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