GENERAL INFO

Title: 000134797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70301
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: -440.823279115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1954 0.4698 -0.4796 1.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6365 -57.6488 -57.2560 2.1853 -0.6079 3.5288

JOB |

Energies

Energy Value Units
SCF Done: -440.823282685 Eh
Zero-point correction 0.174514 Eh
Thermal correction to Energy 0.184601 Eh
Thermal correction to Enthalpy 0.185545 Eh
Thermal correction to Gibbs Free Energy 0.138643 Eh
Sum of electronic and zero-point Energies -440.648768 Eh
Sum of electronic and thermal Energies -440.638682 Eh
Sum of electronic and thermal Enthalpies -440.637738 Eh
Sum of electronic and thermal Free Energies -440.684640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1783 0.4835 0.5077 1.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1543 -57.5363 -57.2542 -2.2612 -0.7124 -3.4622

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