GENERAL INFO

Title: 000019588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 2
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: -671.816484589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4058 -0.8921 -1.9835 2.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9572 -84.7644 -94.9915 -4.4147 -8.6421 -2.2909

JOB |

Energies

Energy Value Units
SCF Done: -671.816451853 Eh
Zero-point correction 0.267040 Eh
Thermal correction to Energy 0.283300 Eh
Thermal correction to Enthalpy 0.284245 Eh
Thermal correction to Gibbs Free Energy 0.222135 Eh
Sum of electronic and zero-point Energies -671.549412 Eh
Sum of electronic and thermal Energies -671.533151 Eh
Sum of electronic and thermal Enthalpies -671.532207 Eh
Sum of electronic and thermal Free Energies -671.594317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4369 0.7148 -2.0322 2.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8527 -85.0895 -95.0956 -3.0901 8.7145 2.4132

Report data Creative Commons License
This HTML file Creative Commons License