GENERAL INFO

Title: 000069866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49580
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: -537.935680503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5641 0.3139 0.6861 0.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8190 -59.9177 -73.6698 2.6288 -2.0520 -2.3562

JOB |

Energies

Energy Value Units
SCF Done: -537.935711685 Eh
Zero-point correction 0.196174 Eh
Thermal correction to Energy 0.207208 Eh
Thermal correction to Enthalpy 0.208152 Eh
Thermal correction to Gibbs Free Energy 0.158780 Eh
Sum of electronic and zero-point Energies -537.739537 Eh
Sum of electronic and thermal Energies -537.728504 Eh
Sum of electronic and thermal Enthalpies -537.727559 Eh
Sum of electronic and thermal Free Energies -537.776931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5668 0.2446 0.7116 0.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0221 -60.3304 -73.9617 3.4108 -1.8698 -1.7103

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