GENERAL INFO

Title: 000108948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85656
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: -385.519912493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4736 -2.6445 0.0007 4.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9717 -48.3123 -54.9584 4.3045 0.0027 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -385.519960391 Eh
Zero-point correction 0.155750 Eh
Thermal correction to Energy 0.164004 Eh
Thermal correction to Enthalpy 0.164948 Eh
Thermal correction to Gibbs Free Energy 0.122661 Eh
Sum of electronic and zero-point Energies -385.364210 Eh
Sum of electronic and thermal Energies -385.355957 Eh
Sum of electronic and thermal Enthalpies -385.355013 Eh
Sum of electronic and thermal Free Energies -385.397299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5667 2.5176 0.0007 4.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2396 -48.2576 -54.9595 3.9638 -0.0031 0.0049

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