GENERAL INFO

Title: 000066090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39666
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: -462.820999782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3101 0.9944 0.4042 1.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2145 -66.1951 -61.7799 2.7679 -0.0719 3.0834

JOB |

Energies

Energy Value Units
SCF Done: -462.820999799 Eh
Zero-point correction 0.191527 Eh
Thermal correction to Energy 0.201714 Eh
Thermal correction to Enthalpy 0.202658 Eh
Thermal correction to Gibbs Free Energy 0.155216 Eh
Sum of electronic and zero-point Energies -462.629473 Eh
Sum of electronic and thermal Energies -462.619286 Eh
Sum of electronic and thermal Enthalpies -462.618342 Eh
Sum of electronic and thermal Free Energies -462.665784 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3334 -0.9603 0.4102 1.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0718 -66.1188 -61.7499 2.6991 0.1133 -3.0120

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