GENERAL INFO

Title: 000010281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -537.991035732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2002 -0.0285 0.0000 0.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9817 -82.9712 -71.0417 -12.0842 -0.0148 -0.0395

JOB |

Energies

Energy Value Units
SCF Done: -537.991022254 Eh
Zero-point correction 0.192973 Eh
Thermal correction to Energy 0.204657 Eh
Thermal correction to Enthalpy 0.205601 Eh
Thermal correction to Gibbs Free Energy 0.155720 Eh
Sum of electronic and zero-point Energies -537.798050 Eh
Sum of electronic and thermal Energies -537.786365 Eh
Sum of electronic and thermal Enthalpies -537.785421 Eh
Sum of electronic and thermal Free Energies -537.835302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2011 -0.0219 0.0002 0.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2372 -83.7408 -71.0415 11.4665 -0.0041 0.0075

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