GENERAL INFO

Title: 000242834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O
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: -499.740695374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2183 1.7177 0.0631 1.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3225 -63.0098 -75.8396 -7.8836 -0.3382 0.4924

JOB |

Energies

Energy Value Units
SCF Done: -499.740706394 Eh
Zero-point correction 0.175420 Eh
Thermal correction to Energy 0.185466 Eh
Thermal correction to Enthalpy 0.186410 Eh
Thermal correction to Gibbs Free Energy 0.140222 Eh
Sum of electronic and zero-point Energies -499.565286 Eh
Sum of electronic and thermal Energies -499.555240 Eh
Sum of electronic and thermal Enthalpies -499.554296 Eh
Sum of electronic and thermal Free Energies -499.600485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2428 1.7156 0.0005 1.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5501 -62.8172 -75.8589 -7.9783 0.0028 0.0030

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