GENERAL INFO

Title: 000283285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180315
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: -498.743838172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0745 1.3557 -0.0011 4.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4438 -61.7420 -66.9709 17.0442 -0.0019 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -498.743819089 Eh
Zero-point correction 0.166407 Eh
Thermal correction to Energy 0.177146 Eh
Thermal correction to Enthalpy 0.178090 Eh
Thermal correction to Gibbs Free Energy 0.130246 Eh
Sum of electronic and zero-point Energies -498.577412 Eh
Sum of electronic and thermal Energies -498.566673 Eh
Sum of electronic and thermal Enthalpies -498.565729 Eh
Sum of electronic and thermal Free Energies -498.613574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0107 1.5346 -0.0001 4.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2173 -63.2402 -66.9709 17.1746 -0.0004 0.0006

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