GENERAL INFO

Title: 000298787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187222
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: -537.983582699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7900 -1.6269 -1.3194 2.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2144 -64.1864 -78.1373 0.6331 -4.0521 -3.9868

JOB |

Energies

Energy Value Units
SCF Done: -537.983618211 Eh
Zero-point correction 0.193492 Eh
Thermal correction to Energy 0.205752 Eh
Thermal correction to Enthalpy 0.206696 Eh
Thermal correction to Gibbs Free Energy 0.154179 Eh
Sum of electronic and zero-point Energies -537.790127 Eh
Sum of electronic and thermal Energies -537.777866 Eh
Sum of electronic and thermal Enthalpies -537.776922 Eh
Sum of electronic and thermal Free Energies -537.829440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8044 1.4274 1.5258 2.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0020 -63.5100 -78.9197 -1.3354 3.8882 -2.0083

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