GENERAL INFO

Title: 000180596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106643
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: -498.703156920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1917 -0.5962 1.3176 2.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5676 -70.6670 -57.0078 4.7376 4.3552 -3.8156

JOB |

Energies

Energy Value Units
SCF Done: -498.703137152 Eh
Zero-point correction 0.167561 Eh
Thermal correction to Energy 0.177556 Eh
Thermal correction to Enthalpy 0.178500 Eh
Thermal correction to Gibbs Free Energy 0.131090 Eh
Sum of electronic and zero-point Energies -498.535576 Eh
Sum of electronic and thermal Energies -498.525581 Eh
Sum of electronic and thermal Enthalpies -498.524637 Eh
Sum of electronic and thermal Free Energies -498.572047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2912 -1.0155 -0.7840 2.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2675 -58.5401 -68.7456 -4.1965 4.1916 6.2529

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