GENERAL INFO

Title: 000003611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1835
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: -537.996102725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4130 -3.2776 -0.5588 4.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2895 -71.7650 -73.8209 4.1366 1.0576 0.2311

JOB |

Energies

Energy Value Units
SCF Done: -537.996084482 Eh
Zero-point correction 0.194651 Eh
Thermal correction to Energy 0.206211 Eh
Thermal correction to Enthalpy 0.207155 Eh
Thermal correction to Gibbs Free Energy 0.156713 Eh
Sum of electronic and zero-point Energies -537.801433 Eh
Sum of electronic and thermal Energies -537.789873 Eh
Sum of electronic and thermal Enthalpies -537.788929 Eh
Sum of electronic and thermal Free Energies -537.839371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3831 3.3555 -0.0019 4.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6676 -71.4842 -73.8431 -4.3096 -0.0020 0.0035

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