GENERAL INFO

Title: 000236081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O2
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: -574.805207335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4774 -1.9215 0.0616 2.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8273 -74.4826 -78.2195 2.5387 0.2637 -0.0715

JOB |

Energies

Energy Value Units
SCF Done: -574.805215849 Eh
Zero-point correction 0.175289 Eh
Thermal correction to Energy 0.187376 Eh
Thermal correction to Enthalpy 0.188320 Eh
Thermal correction to Gibbs Free Energy 0.135381 Eh
Sum of electronic and zero-point Energies -574.629927 Eh
Sum of electronic and thermal Energies -574.617840 Eh
Sum of electronic and thermal Enthalpies -574.616896 Eh
Sum of electronic and thermal Free Energies -574.669835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5272 -1.8819 0.0665 2.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0886 -74.3474 -78.2188 3.1010 0.2845 -0.0692

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