GENERAL INFO

Title: 000233976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138345
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: -500.934365432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9312 -2.2148 -0.3512 4.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8905 -65.1088 -72.2738 -8.3479 -0.3398 -0.0943

JOB |

Energies

Energy Value Units
SCF Done: -500.934364334 Eh
Zero-point correction 0.198086 Eh
Thermal correction to Energy 0.208710 Eh
Thermal correction to Enthalpy 0.209654 Eh
Thermal correction to Gibbs Free Energy 0.161628 Eh
Sum of electronic and zero-point Energies -500.736279 Eh
Sum of electronic and thermal Energies -500.725654 Eh
Sum of electronic and thermal Enthalpies -500.724710 Eh
Sum of electronic and thermal Free Energies -500.772737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9199 -2.2560 -0.1676 4.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7686 -65.4908 -72.2560 -8.6619 0.0621 0.0509

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