GENERAL INFO

Title: 000100891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81178
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: -537.978722085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9222 -1.0525 -0.7305 3.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8596 -79.5164 -68.9575 9.6606 -3.8276 3.5553

JOB |

Energies

Energy Value Units
SCF Done: -537.978725773 Eh
Zero-point correction 0.192201 Eh
Thermal correction to Energy 0.204902 Eh
Thermal correction to Enthalpy 0.205846 Eh
Thermal correction to Gibbs Free Energy 0.151533 Eh
Sum of electronic and zero-point Energies -537.786525 Eh
Sum of electronic and thermal Energies -537.773824 Eh
Sum of electronic and thermal Enthalpies -537.772880 Eh
Sum of electronic and thermal Free Energies -537.827193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0089 -0.7660 0.7342 3.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5511 -81.4060 -68.6920 -9.2517 -3.1929 -3.5273

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