GENERAL INFO

Title: 000007435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4416
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: -498.773280826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7871 -1.5495 -0.0235 1.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5011 -64.6325 -67.0027 -4.5761 -0.1435 0.0214

JOB |

Energies

Energy Value Units
SCF Done: -498.773259846 Eh
Zero-point correction 0.166642 Eh
Thermal correction to Energy 0.176814 Eh
Thermal correction to Enthalpy 0.177758 Eh
Thermal correction to Gibbs Free Energy 0.130322 Eh
Sum of electronic and zero-point Energies -498.606618 Eh
Sum of electronic and thermal Energies -498.596446 Eh
Sum of electronic and thermal Enthalpies -498.595502 Eh
Sum of electronic and thermal Free Energies -498.642938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7361 1.5729 0.0744 1.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1143 -64.8177 -67.0079 -3.9104 0.1405 -0.0787

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