GENERAL INFO

Title: 000180223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109631
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: -729.680826226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6305 1.6430 3.9643 4.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3656 -104.2438 -96.0179 -0.5835 4.9618 2.5378

JOB |

Energies

Energy Value Units
SCF Done: -729.680816770 Eh
Zero-point correction 0.261269 Eh
Thermal correction to Energy 0.276796 Eh
Thermal correction to Enthalpy 0.277740 Eh
Thermal correction to Gibbs Free Energy 0.217016 Eh
Sum of electronic and zero-point Energies -729.419548 Eh
Sum of electronic and thermal Energies -729.404021 Eh
Sum of electronic and thermal Enthalpies -729.403077 Eh
Sum of electronic and thermal Free Energies -729.463801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3063 1.7909 -4.0198 4.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0284 -104.4002 -95.7926 -0.6930 4.6389 -2.7801

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