GENERAL INFO

Title: 000283286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180314
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: -536.792472880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6264 -1.6291 -0.8688 2.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4419 -63.8312 -69.0114 -11.3257 -1.8434 -1.5605

JOB |

Energies

Energy Value Units
SCF Done: -536.792463454 Eh
Zero-point correction 0.173145 Eh
Thermal correction to Energy 0.183482 Eh
Thermal correction to Enthalpy 0.184426 Eh
Thermal correction to Gibbs Free Energy 0.137632 Eh
Sum of electronic and zero-point Energies -536.619318 Eh
Sum of electronic and thermal Energies -536.608981 Eh
Sum of electronic and thermal Enthalpies -536.608037 Eh
Sum of electronic and thermal Free Energies -536.654832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6228 1.6325 0.8688 2.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5678 -63.3137 -69.1601 11.0727 2.4328 -1.5964

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