GENERAL INFO

Title: 000123594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 1
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: -440.836420407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0418 2.4120 0.0640 2.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6485 -57.4203 -60.9166 5.0047 -3.5774 -1.2524

JOB |

Energies

Energy Value Units
SCF Done: -440.836432529 Eh
Zero-point correction 0.174009 Eh
Thermal correction to Energy 0.183951 Eh
Thermal correction to Enthalpy 0.184895 Eh
Thermal correction to Gibbs Free Energy 0.139041 Eh
Sum of electronic and zero-point Energies -440.662424 Eh
Sum of electronic and thermal Energies -440.652482 Eh
Sum of electronic and thermal Enthalpies -440.651537 Eh
Sum of electronic and thermal Free Energies -440.697391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0329 2.1709 -1.0622 2.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8100 -57.1423 -61.2718 -6.2300 -1.0854 -0.4695

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