GENERAL INFO

Title: 000285869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O2
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: -498.753344835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9675 0.0000 -0.0004 0.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6379 -64.5580 -66.3463 0.0001 -0.0022 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -498.753344831 Eh
Zero-point correction 0.166758 Eh
Thermal correction to Energy 0.175692 Eh
Thermal correction to Enthalpy 0.176637 Eh
Thermal correction to Gibbs Free Energy 0.133474 Eh
Sum of electronic and zero-point Energies -498.586586 Eh
Sum of electronic and thermal Energies -498.577652 Eh
Sum of electronic and thermal Enthalpies -498.576708 Eh
Sum of electronic and thermal Free Energies -498.619871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9675 0.0000 0.0004 0.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8900 -64.5580 -66.3463 0.0000 0.0020 -0.0001

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