GENERAL INFO

Title: 000144651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -385.467566148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7841 1.0535 -0.4635 1.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0767 -52.2995 -53.5796 -2.3624 1.2419 -0.6965

JOB |

Energies

Energy Value Units
SCF Done: -385.467530821 Eh
Zero-point correction 0.157930 Eh
Thermal correction to Energy 0.165588 Eh
Thermal correction to Enthalpy 0.166533 Eh
Thermal correction to Gibbs Free Energy 0.125988 Eh
Sum of electronic and zero-point Energies -385.309600 Eh
Sum of electronic and thermal Energies -385.301942 Eh
Sum of electronic and thermal Enthalpies -385.300998 Eh
Sum of electronic and thermal Free Energies -385.341543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7916 1.0817 -0.3788 1.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1786 -52.2919 -53.6357 -2.3311 0.9962 -0.6460

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