GENERAL INFO

Title: 000134649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 1
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: -462.823490258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3216 -2.2013 0.9939 2.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1915 -67.8296 -65.7306 -2.1146 -0.0755 6.9639

JOB |

Energies

Energy Value Units
SCF Done: -462.823515390 Eh
Zero-point correction 0.191023 Eh
Thermal correction to Energy 0.201447 Eh
Thermal correction to Enthalpy 0.202391 Eh
Thermal correction to Gibbs Free Energy 0.154097 Eh
Sum of electronic and zero-point Energies -462.632493 Eh
Sum of electronic and thermal Energies -462.622069 Eh
Sum of electronic and thermal Enthalpies -462.621125 Eh
Sum of electronic and thermal Free Energies -462.669419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2695 2.0622 1.2695 2.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3861 -66.1434 -67.4073 -1.9993 -0.1948 -6.9558

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