GENERAL INFO

Title: 000282064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O2
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: -536.802230151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3775 -1.3281 0.2002 2.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4059 -68.3592 -71.7259 7.6669 1.9934 0.4724

JOB |

Energies

Energy Value Units
SCF Done: -536.802228833 Eh
Zero-point correction 0.173555 Eh
Thermal correction to Energy 0.183296 Eh
Thermal correction to Enthalpy 0.184240 Eh
Thermal correction to Gibbs Free Energy 0.137872 Eh
Sum of electronic and zero-point Energies -536.628674 Eh
Sum of electronic and thermal Energies -536.618933 Eh
Sum of electronic and thermal Enthalpies -536.617989 Eh
Sum of electronic and thermal Free Energies -536.664357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3613 -1.3543 -0.2168 2.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2112 -68.5830 -71.6929 -7.6540 2.0870 -0.4698

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