GENERAL INFO

Title: 000122936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91701
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: -498.746359122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0837 -0.1708 0.0007 5.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8973 -55.4079 -66.9961 12.5416 -0.0043 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -498.746348701 Eh
Zero-point correction 0.166302 Eh
Thermal correction to Energy 0.177074 Eh
Thermal correction to Enthalpy 0.178018 Eh
Thermal correction to Gibbs Free Energy 0.130047 Eh
Sum of electronic and zero-point Energies -498.580047 Eh
Sum of electronic and thermal Energies -498.569275 Eh
Sum of electronic and thermal Enthalpies -498.568331 Eh
Sum of electronic and thermal Free Energies -498.616302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0787 0.2820 0.0007 5.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0320 -55.9616 -66.9960 12.9382 0.0042 -0.0015

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