GENERAL INFO

Title: 000015825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11149
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: -499.940276360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2797 0.4376 1.0149 2.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8875 -64.4544 -65.5991 -1.4235 -1.3465 2.3133

JOB |

Energies

Energy Value Units
SCF Done: -499.940271726 Eh
Zero-point correction 0.189012 Eh
Thermal correction to Energy 0.200237 Eh
Thermal correction to Enthalpy 0.201181 Eh
Thermal correction to Gibbs Free Energy 0.152146 Eh
Sum of electronic and zero-point Energies -499.751259 Eh
Sum of electronic and thermal Energies -499.740035 Eh
Sum of electronic and thermal Enthalpies -499.739091 Eh
Sum of electronic and thermal Free Energies -499.788125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2488 -0.4591 1.0729 2.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8129 -63.6860 -66.3002 -2.1513 0.6545 -2.0569

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