GENERAL INFO

Title: 000269729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163425
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: -555.003400618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0782 3.1862 -0.0007 4.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0262 -71.6534 -80.0394 0.8698 0.0000 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -555.003415009 Eh
Zero-point correction 0.191134 Eh
Thermal correction to Energy 0.201771 Eh
Thermal correction to Enthalpy 0.202715 Eh
Thermal correction to Gibbs Free Energy 0.154841 Eh
Sum of electronic and zero-point Energies -554.812281 Eh
Sum of electronic and thermal Energies -554.801644 Eh
Sum of electronic and thermal Enthalpies -554.800700 Eh
Sum of electronic and thermal Free Energies -554.848574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0458 3.2172 0.0001 4.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3763 -71.9746 -80.0396 1.1407 0.0013 0.0001

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