GENERAL INFO

Title: 000131575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75134
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: -557.385201343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3116 0.7802 -1.0758 1.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4680 -72.5217 -78.8848 6.5080 9.8242 -2.4527

JOB |

Energies

Energy Value Units
SCF Done: -557.385196457 Eh
Zero-point correction 0.235598 Eh
Thermal correction to Energy 0.248798 Eh
Thermal correction to Enthalpy 0.249743 Eh
Thermal correction to Gibbs Free Energy 0.196233 Eh
Sum of electronic and zero-point Energies -557.149598 Eh
Sum of electronic and thermal Energies -557.136398 Eh
Sum of electronic and thermal Enthalpies -557.135454 Eh
Sum of electronic and thermal Free Energies -557.188963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2992 -0.7714 1.0856 1.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9435 -72.7372 -79.2668 -6.5193 -9.6357 -2.6675

Report data Creative Commons License
This HTML file Creative Commons License