GENERAL INFO

Title: 000258761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO
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: -555.004528952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9217 -1.5524 0.0000 2.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3565 -76.1622 -80.0602 -10.5715 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -555.004528103 Eh
Zero-point correction 0.191682 Eh
Thermal correction to Energy 0.202872 Eh
Thermal correction to Enthalpy 0.203816 Eh
Thermal correction to Gibbs Free Energy 0.154965 Eh
Sum of electronic and zero-point Energies -554.812846 Eh
Sum of electronic and thermal Energies -554.801656 Eh
Sum of electronic and thermal Enthalpies -554.800712 Eh
Sum of electronic and thermal Free Energies -554.849563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8884 1.5928 0.0000 2.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2490 -76.7555 -80.0604 -10.3930 -0.0001 0.0000

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