GENERAL INFO

Title: 000068126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40645
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: -499.922079964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9064 -0.3959 -0.0040 0.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9354 -54.2739 -69.1294 8.6868 0.0858 0.1365

JOB |

Energies

Energy Value Units
SCF Done: -499.922099487 Eh
Zero-point correction 0.188581 Eh
Thermal correction to Energy 0.200141 Eh
Thermal correction to Enthalpy 0.201085 Eh
Thermal correction to Gibbs Free Energy 0.151268 Eh
Sum of electronic and zero-point Energies -499.733519 Eh
Sum of electronic and thermal Energies -499.721958 Eh
Sum of electronic and thermal Enthalpies -499.721014 Eh
Sum of electronic and thermal Free Energies -499.770831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9205 -0.3620 0.0007 0.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5692 -53.6198 -69.1307 -8.5084 0.0040 -0.0009

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