GENERAL INFO

Title: 000100637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81375
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: -440.797208784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5336 -0.9058 0.5247 1.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8050 -53.7913 -63.4406 -0.8962 3.3992 3.4040

JOB |

Energies

Energy Value Units
SCF Done: -440.797205948 Eh
Zero-point correction 0.172339 Eh
Thermal correction to Energy 0.182920 Eh
Thermal correction to Enthalpy 0.183864 Eh
Thermal correction to Gibbs Free Energy 0.135836 Eh
Sum of electronic and zero-point Energies -440.624867 Eh
Sum of electronic and thermal Energies -440.614286 Eh
Sum of electronic and thermal Enthalpies -440.613342 Eh
Sum of electronic and thermal Free Energies -440.661370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5617 0.8892 -0.5237 1.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7465 -53.8602 -63.6147 0.7006 -3.1141 3.4808

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