GENERAL INFO

Title: 000223911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.390218968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5593 1.5670 -1.1386 3.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0364 -75.6769 -81.6352 -6.2958 5.0423 0.5916

JOB |

Energies

Energy Value Units
SCF Done: -557.390206542 Eh
Zero-point correction 0.236615 Eh
Thermal correction to Energy 0.248474 Eh
Thermal correction to Enthalpy 0.249418 Eh
Thermal correction to Gibbs Free Energy 0.198413 Eh
Sum of electronic and zero-point Energies -557.153592 Eh
Sum of electronic and thermal Energies -557.141733 Eh
Sum of electronic and thermal Enthalpies -557.140788 Eh
Sum of electronic and thermal Free Energies -557.191793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5287 1.6845 1.0345 3.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9127 -75.2846 -81.8011 6.6352 4.3155 -0.8289

Report data Creative Commons License
This HTML file Creative Commons License