GENERAL INFO

Title: 000179403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110115
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: -440.857433936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4659 0.5232 0.0357 0.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9140 -49.4265 -64.9454 -4.0900 -0.0420 0.3325

JOB |

Energies

Energy Value Units
SCF Done: -440.857445383 Eh
Zero-point correction 0.172771 Eh
Thermal correction to Energy 0.183589 Eh
Thermal correction to Enthalpy 0.184533 Eh
Thermal correction to Gibbs Free Energy 0.137188 Eh
Sum of electronic and zero-point Energies -440.684674 Eh
Sum of electronic and thermal Energies -440.673856 Eh
Sum of electronic and thermal Enthalpies -440.672912 Eh
Sum of electronic and thermal Free Energies -440.720258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4562 -0.5325 0.0238 0.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7829 -49.5610 -64.9529 -4.1415 -0.0180 -0.0071

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