GENERAL INFO

Title: 000016606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12307
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: -537.946521431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4188 0.6066 -0.5107 1.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5202 -67.9755 -71.9662 7.4762 -1.7202 0.7703

JOB |

Energies

Energy Value Units
SCF Done: -537.946512459 Eh
Zero-point correction 0.194334 Eh
Thermal correction to Energy 0.206196 Eh
Thermal correction to Enthalpy 0.207141 Eh
Thermal correction to Gibbs Free Energy 0.154446 Eh
Sum of electronic and zero-point Energies -537.752178 Eh
Sum of electronic and thermal Energies -537.740316 Eh
Sum of electronic and thermal Enthalpies -537.739372 Eh
Sum of electronic and thermal Free Energies -537.792067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4187 0.5415 0.5791 1.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3948 -67.8465 -71.9779 -7.2076 -2.4070 -0.2427

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