GENERAL INFO

Title: 000230590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O3
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: -729.682320133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4664 1.5363 -3.3851 3.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2559 -88.3258 -94.2858 0.3157 -3.0641 4.0398

JOB |

Energies

Energy Value Units
SCF Done: -729.682328329 Eh
Zero-point correction 0.258508 Eh
Thermal correction to Energy 0.275252 Eh
Thermal correction to Enthalpy 0.276196 Eh
Thermal correction to Gibbs Free Energy 0.212481 Eh
Sum of electronic and zero-point Energies -729.423821 Eh
Sum of electronic and thermal Energies -729.407077 Eh
Sum of electronic and thermal Enthalpies -729.406133 Eh
Sum of electronic and thermal Free Energies -729.469848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8882 -0.5450 -3.5989 3.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1657 -86.5809 -96.9762 -0.8083 1.3725 -2.5282

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