GENERAL INFO

Title: 000087874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -499.954704832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0070 -0.3863 0.1262 2.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8227 -64.9683 -68.8292 5.5850 2.8026 1.4182

JOB |

Energies

Energy Value Units
SCF Done: -499.954697521 Eh
Zero-point correction 0.188897 Eh
Thermal correction to Energy 0.200186 Eh
Thermal correction to Enthalpy 0.201130 Eh
Thermal correction to Gibbs Free Energy 0.151945 Eh
Sum of electronic and zero-point Energies -499.765801 Eh
Sum of electronic and thermal Energies -499.754512 Eh
Sum of electronic and thermal Enthalpies -499.753567 Eh
Sum of electronic and thermal Free Energies -499.802752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0079 0.3653 -0.1668 2.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3139 -64.6938 -69.0730 -5.9403 -2.2405 0.9801

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