GENERAL INFO

Title: 000159631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96450
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: -462.823564008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7791 1.7156 -1.5817 2.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3413 -61.0767 -68.8597 -4.9335 5.4582 3.8017

JOB |

Energies

Energy Value Units
SCF Done: -462.823585113 Eh
Zero-point correction 0.189794 Eh
Thermal correction to Energy 0.200627 Eh
Thermal correction to Enthalpy 0.201572 Eh
Thermal correction to Gibbs Free Energy 0.153165 Eh
Sum of electronic and zero-point Energies -462.633791 Eh
Sum of electronic and thermal Energies -462.622958 Eh
Sum of electronic and thermal Enthalpies -462.622014 Eh
Sum of electronic and thermal Free Energies -462.670420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9607 1.2441 1.7940 2.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6644 -59.7383 -69.0773 3.8173 6.8638 -1.3794

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