GENERAL INFO

Title: 000241610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO
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: -478.919564782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6792 -3.5842 -0.0006 4.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1541 -57.5124 -68.9988 -12.0018 -0.0029 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -478.919549892 Eh
Zero-point correction 0.179357 Eh
Thermal correction to Energy 0.190127 Eh
Thermal correction to Enthalpy 0.191071 Eh
Thermal correction to Gibbs Free Energy 0.143074 Eh
Sum of electronic and zero-point Energies -478.740192 Eh
Sum of electronic and thermal Energies -478.729423 Eh
Sum of electronic and thermal Enthalpies -478.728479 Eh
Sum of electronic and thermal Free Energies -478.776476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6179 3.6292 -0.0006 4.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9252 -58.0307 -68.9988 -12.3235 0.0028 0.0020

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