GENERAL INFO

Title: 000249349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO
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: -516.964364926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6939 2.8008 -0.4058 2.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2860 -60.0284 -72.3540 6.2819 1.5784 -2.0092

JOB |

Energies

Energy Value Units
SCF Done: -516.964378483 Eh
Zero-point correction 0.186547 Eh
Thermal correction to Energy 0.197513 Eh
Thermal correction to Enthalpy 0.198457 Eh
Thermal correction to Gibbs Free Energy 0.149586 Eh
Sum of electronic and zero-point Energies -516.777831 Eh
Sum of electronic and thermal Energies -516.766865 Eh
Sum of electronic and thermal Enthalpies -516.765921 Eh
Sum of electronic and thermal Free Energies -516.814793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7443 2.8005 0.3061 2.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4392 -59.6028 -72.4032 -5.5695 1.8427 1.3396

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