GENERAL INFO

Title: 000031231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20325
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: -537.993029683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3376 -2.7894 -2.8760 4.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6367 -66.8759 -76.3484 -2.9894 7.1094 -0.7617

JOB |

Energies

Energy Value Units
SCF Done: -537.993013092 Eh
Zero-point correction 0.193619 Eh
Thermal correction to Energy 0.205879 Eh
Thermal correction to Enthalpy 0.206823 Eh
Thermal correction to Gibbs Free Energy 0.153438 Eh
Sum of electronic and zero-point Energies -537.799395 Eh
Sum of electronic and thermal Energies -537.787134 Eh
Sum of electronic and thermal Enthalpies -537.786190 Eh
Sum of electronic and thermal Free Energies -537.839576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1838 -3.8814 1.0329 4.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0684 -69.5479 -73.9613 -1.4528 6.9105 4.2178

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