GENERAL INFO

Title: 000082501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52264
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: -557.423235805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2031 3.6128 -0.0057 3.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5727 -74.6365 -81.9513 3.0828 0.0109 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -557.423232679 Eh
Zero-point correction 0.236222 Eh
Thermal correction to Energy 0.248657 Eh
Thermal correction to Enthalpy 0.249601 Eh
Thermal correction to Gibbs Free Energy 0.196480 Eh
Sum of electronic and zero-point Energies -557.187011 Eh
Sum of electronic and thermal Energies -557.174576 Eh
Sum of electronic and thermal Enthalpies -557.173632 Eh
Sum of electronic and thermal Free Energies -557.226753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2205 -3.6118 0.0045 3.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6474 -74.6807 -81.9513 -2.2088 -0.0138 0.0142

Report data Creative Commons License
This HTML file Creative Commons License