GENERAL INFO

Title: 000251309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155134
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: -729.719001504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8333 3.9686 -1.1628 4.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7488 -94.7740 -98.1108 -0.5457 -5.6437 2.7381

JOB |

Energies

Energy Value Units
SCF Done: -729.718987257 Eh
Zero-point correction 0.259731 Eh
Thermal correction to Energy 0.276270 Eh
Thermal correction to Enthalpy 0.277214 Eh
Thermal correction to Gibbs Free Energy 0.214930 Eh
Sum of electronic and zero-point Energies -729.459256 Eh
Sum of electronic and thermal Energies -729.442717 Eh
Sum of electronic and thermal Enthalpies -729.441773 Eh
Sum of electronic and thermal Free Energies -729.504057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0385 -3.3549 2.3376 4.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1812 -92.0598 -101.0034 2.6692 2.4216 0.7367

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