GENERAL INFO

Title: 000007643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4232
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: -538.016108639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3286 -0.1866 -1.6430 1.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1077 -64.7575 -78.6945 0.6970 3.7455 -0.9610

JOB |

Energies

Energy Value Units
SCF Done: -538.016109508 Eh
Zero-point correction 0.195176 Eh
Thermal correction to Energy 0.206403 Eh
Thermal correction to Enthalpy 0.207347 Eh
Thermal correction to Gibbs Free Energy 0.155926 Eh
Sum of electronic and zero-point Energies -537.820934 Eh
Sum of electronic and thermal Energies -537.809706 Eh
Sum of electronic and thermal Enthalpies -537.808762 Eh
Sum of electronic and thermal Free Energies -537.860183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3349 0.4354 -1.5938 1.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2019 -65.3851 -78.1371 1.1542 -3.2256 3.0489

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