GENERAL INFO

Title: 000263955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167302
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: -554.980107529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5991 -1.0439 0.0006 4.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4407 -62.4704 -79.9814 -3.2977 -0.0001 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -554.980042080 Eh
Zero-point correction 0.191715 Eh
Thermal correction to Energy 0.202757 Eh
Thermal correction to Enthalpy 0.203701 Eh
Thermal correction to Gibbs Free Energy 0.155506 Eh
Sum of electronic and zero-point Energies -554.788327 Eh
Sum of electronic and thermal Energies -554.777285 Eh
Sum of electronic and thermal Enthalpies -554.776341 Eh
Sum of electronic and thermal Free Energies -554.824536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6742 -0.6283 0.0006 4.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7705 -62.0875 -79.9800 -0.7907 0.0009 -0.0017

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