GENERAL INFO

Title: 000228208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8O
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: -346.278277155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5554 2.2985 0.4421 3.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6585 -45.3071 -48.8463 7.2573 0.9907 -0.5246

JOB |

Energies

Energy Value Units
SCF Done: -346.278278793 Eh
Zero-point correction 0.127476 Eh
Thermal correction to Energy 0.135269 Eh
Thermal correction to Enthalpy 0.136213 Eh
Thermal correction to Gibbs Free Energy 0.094878 Eh
Sum of electronic and zero-point Energies -346.150803 Eh
Sum of electronic and thermal Energies -346.143010 Eh
Sum of electronic and thermal Enthalpies -346.142066 Eh
Sum of electronic and thermal Free Energies -346.183401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4905 2.4098 0.0058 3.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9327 -45.8780 -48.6573 -7.2549 -0.0071 -0.0123

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