GENERAL INFO

Title: 000180222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 3
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: -729.679393603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3250 3.2536 3.0930 4.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7134 -100.9282 -91.0527 -7.2852 -8.7822 -8.0945

JOB |

Energies

Energy Value Units
SCF Done: -729.679389353 Eh
Zero-point correction 0.261381 Eh
Thermal correction to Energy 0.276864 Eh
Thermal correction to Enthalpy 0.277809 Eh
Thermal correction to Gibbs Free Energy 0.217143 Eh
Sum of electronic and zero-point Energies -729.418008 Eh
Sum of electronic and thermal Energies -729.402525 Eh
Sum of electronic and thermal Enthalpies -729.401581 Eh
Sum of electronic and thermal Free Energies -729.462246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3490 -3.2524 3.0916 4.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6645 -101.2477 -91.3889 -6.9663 8.4451 8.4293

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