GENERAL INFO

Title: 000075534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49005
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: -538.041543931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2081 0.4264 0.0168 2.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0819 -65.0207 -73.2862 5.2821 0.1961 0.2531

JOB |

Energies

Energy Value Units
SCF Done: -538.041554247 Eh
Zero-point correction 0.194065 Eh
Thermal correction to Energy 0.206512 Eh
Thermal correction to Enthalpy 0.207456 Eh
Thermal correction to Gibbs Free Energy 0.154393 Eh
Sum of electronic and zero-point Energies -537.847490 Eh
Sum of electronic and thermal Energies -537.835042 Eh
Sum of electronic and thermal Enthalpies -537.834098 Eh
Sum of electronic and thermal Free Energies -537.887161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1949 -0.4902 0.0107 2.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6689 -65.3050 -73.2941 -5.2943 0.0100 0.0051

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