GENERAL INFO

Title: 000148473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80205
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: -440.796810742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1663 0.8269 0.5666 1.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2087 -53.2413 -64.1876 -0.6745 -4.2013 -2.2019

JOB |

Energies

Energy Value Units
SCF Done: -440.796817203 Eh
Zero-point correction 0.172438 Eh
Thermal correction to Energy 0.182876 Eh
Thermal correction to Enthalpy 0.183820 Eh
Thermal correction to Gibbs Free Energy 0.136946 Eh
Sum of electronic and zero-point Energies -440.624379 Eh
Sum of electronic and thermal Energies -440.613941 Eh
Sum of electronic and thermal Enthalpies -440.612997 Eh
Sum of electronic and thermal Free Energies -440.659871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1556 0.8294 -0.5660 1.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0955 -53.3436 -64.3193 0.6456 -4.0240 2.3221

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