GENERAL INFO

Title: 000137986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -498.693206395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1652 -1.5618 0.3700 1.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8010 -65.2390 -63.1856 9.0744 -1.1144 1.2728

JOB |

Energies

Energy Value Units
SCF Done: -498.693210875 Eh
Zero-point correction 0.167291 Eh
Thermal correction to Energy 0.177054 Eh
Thermal correction to Enthalpy 0.177999 Eh
Thermal correction to Gibbs Free Energy 0.131413 Eh
Sum of electronic and zero-point Energies -498.525920 Eh
Sum of electronic and thermal Energies -498.516156 Eh
Sum of electronic and thermal Enthalpies -498.515212 Eh
Sum of electronic and thermal Free Energies -498.561798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1225 -1.5971 0.3502 1.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0630 -65.9064 -63.1685 8.6981 -1.1946 1.2184

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