GENERAL INFO

Title: 000117031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93383
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: -557.399016357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6971 1.3587 -0.1295 3.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7212 -66.3146 -81.7622 0.9663 -0.4110 -2.7316

JOB |

Energies

Energy Value Units
SCF Done: -557.399032481 Eh
Zero-point correction 0.237732 Eh
Thermal correction to Energy 0.249902 Eh
Thermal correction to Enthalpy 0.250846 Eh
Thermal correction to Gibbs Free Energy 0.199801 Eh
Sum of electronic and zero-point Energies -557.161301 Eh
Sum of electronic and thermal Energies -557.149131 Eh
Sum of electronic and thermal Enthalpies -557.148187 Eh
Sum of electronic and thermal Free Energies -557.199231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6507 1.4737 -0.1814 3.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1970 -66.6548 -81.7037 1.8043 -0.4747 -2.8833

Report data Creative Commons License
This HTML file Creative Commons License