GENERAL INFO

Title: 000281687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191756
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: -729.681952460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7566 -3.7604 1.6377 4.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9402 -92.6851 -92.4245 -3.1386 -5.0674 -9.1160

JOB |

Energies

Energy Value Units
SCF Done: -729.682030931 Eh
Zero-point correction 0.262102 Eh
Thermal correction to Energy 0.276284 Eh
Thermal correction to Enthalpy 0.277228 Eh
Thermal correction to Gibbs Free Energy 0.221141 Eh
Sum of electronic and zero-point Energies -729.419929 Eh
Sum of electronic and thermal Energies -729.405747 Eh
Sum of electronic and thermal Enthalpies -729.404802 Eh
Sum of electronic and thermal Free Energies -729.460889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9248 3.4154 -1.4225 4.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8986 -83.1838 -102.6746 2.9363 2.3260 0.2042

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