GENERAL INFO

Title: 000013642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9870
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: -462.873425427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0881 2.6170 0.2302 4.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7324 -62.3703 -68.3823 -9.5598 -0.0029 -0.5556

JOB |

Energies

Energy Value Units
SCF Done: -462.873428088 Eh
Zero-point correction 0.190484 Eh
Thermal correction to Energy 0.201567 Eh
Thermal correction to Enthalpy 0.202511 Eh
Thermal correction to Gibbs Free Energy 0.152768 Eh
Sum of electronic and zero-point Energies -462.682944 Eh
Sum of electronic and thermal Energies -462.671861 Eh
Sum of electronic and thermal Enthalpies -462.670917 Eh
Sum of electronic and thermal Free Energies -462.720660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0467 -2.6659 -0.2211 4.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6974 -62.8335 -68.3614 9.8241 -0.1563 -0.5762

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