GENERAL INFO

Title: 000089312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 1
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: -462.871162372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2175 -1.6413 -0.2297 2.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4171 -58.1536 -68.3168 -5.9330 -1.4813 2.2363

JOB |

Energies

Energy Value Units
SCF Done: -462.871161811 Eh
Zero-point correction 0.192562 Eh
Thermal correction to Energy 0.202323 Eh
Thermal correction to Enthalpy 0.203267 Eh
Thermal correction to Gibbs Free Energy 0.158009 Eh
Sum of electronic and zero-point Energies -462.678600 Eh
Sum of electronic and thermal Energies -462.668839 Eh
Sum of electronic and thermal Enthalpies -462.667895 Eh
Sum of electronic and thermal Free Energies -462.713152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1934 1.6562 0.2481 2.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3642 -58.4346 -68.2758 6.1222 1.6250 2.2863

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