GENERAL INFO

Title: 000029917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -556.197609779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0946 2.8086 2.6466 3.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3012 -81.8729 -74.5316 5.4842 7.3330 -1.6150

JOB |

Energies

Energy Value Units
SCF Done: -556.197553536 Eh
Zero-point correction 0.213896 Eh
Thermal correction to Energy 0.225991 Eh
Thermal correction to Enthalpy 0.226935 Eh
Thermal correction to Gibbs Free Energy 0.175403 Eh
Sum of electronic and zero-point Energies -555.983658 Eh
Sum of electronic and thermal Energies -555.971563 Eh
Sum of electronic and thermal Enthalpies -555.970619 Eh
Sum of electronic and thermal Free Energies -556.022151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0729 3.1262 2.2636 3.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5119 -82.6631 -73.6857 5.9999 6.5142 -0.5211

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