GENERAL INFO

Title: 000095394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61002
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: -654.535173776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2804 -0.5587 1.0279 2.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7023 -84.4078 -92.5552 -3.6314 3.0228 2.4788

JOB |

Energies

Energy Value Units
SCF Done: -654.535160083 Eh
Zero-point correction 0.257962 Eh
Thermal correction to Energy 0.271926 Eh
Thermal correction to Enthalpy 0.272870 Eh
Thermal correction to Gibbs Free Energy 0.215816 Eh
Sum of electronic and zero-point Energies -654.277198 Eh
Sum of electronic and thermal Energies -654.263234 Eh
Sum of electronic and thermal Enthalpies -654.262290 Eh
Sum of electronic and thermal Free Energies -654.319344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2664 -0.5363 1.0700 2.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7350 -84.2331 -92.5820 -3.5375 3.2548 2.1612

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