GENERAL INFO

Title: 000248354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O2
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: -538.012000332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6050 0.2758 0.0286 0.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1121 -69.7359 -73.5365 -11.2220 -0.1961 0.3993

JOB |

Energies

Energy Value Units
SCF Done: -538.011978793 Eh
Zero-point correction 0.194818 Eh
Thermal correction to Energy 0.205126 Eh
Thermal correction to Enthalpy 0.206070 Eh
Thermal correction to Gibbs Free Energy 0.160086 Eh
Sum of electronic and zero-point Energies -537.817161 Eh
Sum of electronic and thermal Energies -537.806853 Eh
Sum of electronic and thermal Enthalpies -537.805909 Eh
Sum of electronic and thermal Free Energies -537.851893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6083 -0.2695 0.0099 0.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9929 -69.9658 -73.5298 -11.1078 -0.0194 0.0186

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