GENERAL INFO

Title: 000144409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77235
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: -440.811654008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0068 1.8113 0.5466 4.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0429 -53.3970 -61.8127 4.4197 -3.7927 0.8463

JOB |

Energies

Energy Value Units
SCF Done: -440.811651021 Eh
Zero-point correction 0.174155 Eh
Thermal correction to Energy 0.183964 Eh
Thermal correction to Enthalpy 0.184909 Eh
Thermal correction to Gibbs Free Energy 0.137576 Eh
Sum of electronic and zero-point Energies -440.637496 Eh
Sum of electronic and thermal Energies -440.627687 Eh
Sum of electronic and thermal Enthalpies -440.626743 Eh
Sum of electronic and thermal Free Energies -440.674075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8361 2.0882 0.7475 4.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8405 -54.4406 -61.5271 5.7854 -3.2726 1.3589

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