GENERAL INFO

Title: 000257956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O
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: -500.834283152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4227 -1.6414 0.0173 1.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5735 -65.3610 -74.9378 -2.3829 -0.1647 -0.1657

JOB |

Energies

Energy Value Units
SCF Done: -500.834280256 Eh
Zero-point correction 0.192691 Eh
Thermal correction to Energy 0.205543 Eh
Thermal correction to Enthalpy 0.206487 Eh
Thermal correction to Gibbs Free Energy 0.152247 Eh
Sum of electronic and zero-point Energies -500.641589 Eh
Sum of electronic and thermal Energies -500.628737 Eh
Sum of electronic and thermal Enthalpies -500.627793 Eh
Sum of electronic and thermal Free Energies -500.682034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3980 1.6477 0.0006 1.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5590 -65.4627 -74.9420 -2.4163 -0.0005 -0.0019

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