GENERAL INFO

Title: 000031021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -557.374083322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8984 0.6625 0.8537 1.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2609 -70.2963 -82.5630 5.1664 -0.0992 0.4906

JOB |

Energies

Energy Value Units
SCF Done: -557.374045919 Eh
Zero-point correction 0.236925 Eh
Thermal correction to Energy 0.249098 Eh
Thermal correction to Enthalpy 0.250042 Eh
Thermal correction to Gibbs Free Energy 0.199214 Eh
Sum of electronic and zero-point Energies -557.137121 Eh
Sum of electronic and thermal Energies -557.124948 Eh
Sum of electronic and thermal Enthalpies -557.124004 Eh
Sum of electronic and thermal Free Energies -557.174832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0698 -0.4946 0.7652 1.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4853 -72.1004 -82.6725 3.8686 1.6779 0.0690

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