GENERAL INFO

Title: 000088337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 2
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: -654.599515358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9596 -1.1203 0.0029 3.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5681 -85.8454 -91.7512 9.1820 -0.0252 -0.0180

JOB |

Energies

Energy Value Units
SCF Done: -654.599523325 Eh
Zero-point correction 0.260273 Eh
Thermal correction to Energy 0.273751 Eh
Thermal correction to Enthalpy 0.274695 Eh
Thermal correction to Gibbs Free Energy 0.218988 Eh
Sum of electronic and zero-point Energies -654.339250 Eh
Sum of electronic and thermal Energies -654.325773 Eh
Sum of electronic and thermal Enthalpies -654.324829 Eh
Sum of electronic and thermal Free Energies -654.380535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9513 -1.1419 0.0009 3.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9334 -86.0443 -91.7513 -9.3957 0.0077 -0.0034

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