GENERAL INFO

Title: 000241555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146408
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: -538.008571089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5555 -0.8086 -3.3633 4.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4158 -75.2760 -66.0717 2.5787 1.9590 -3.6056

JOB |

Energies

Energy Value Units
SCF Done: -538.008570813 Eh
Zero-point correction 0.194404 Eh
Thermal correction to Energy 0.206299 Eh
Thermal correction to Enthalpy 0.207243 Eh
Thermal correction to Gibbs Free Energy 0.156376 Eh
Sum of electronic and zero-point Energies -537.814167 Eh
Sum of electronic and thermal Energies -537.802272 Eh
Sum of electronic and thermal Enthalpies -537.801328 Eh
Sum of electronic and thermal Free Energies -537.852195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0189 3.9264 0.2728 4.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9730 -67.0305 -73.9166 1.2263 0.7853 -3.2859

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