GENERAL INFO

Title: 000068480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43471
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: -537.972358823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1308 2.4597 -0.1235 2.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0011 -72.5493 -72.7207 1.3969 -0.2479 0.8247

JOB |

Energies

Energy Value Units
SCF Done: -537.972370751 Eh
Zero-point correction 0.194212 Eh
Thermal correction to Energy 0.206057 Eh
Thermal correction to Enthalpy 0.207001 Eh
Thermal correction to Gibbs Free Energy 0.156423 Eh
Sum of electronic and zero-point Energies -537.778159 Eh
Sum of electronic and thermal Energies -537.766314 Eh
Sum of electronic and thermal Enthalpies -537.765370 Eh
Sum of electronic and thermal Free Energies -537.815948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5321 -2.1955 0.4201 2.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0192 -72.6892 -72.9359 1.4708 0.4255 1.0221

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