GENERAL INFO

Title: 000053738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 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: -650.728887096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0181 -0.2488 0.9110 0.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9019 -82.8586 -95.7866 1.6402 1.1562 1.2199

JOB |

Energies

Energy Value Units
SCF Done: -650.728869471 Eh
Zero-point correction 0.258080 Eh
Thermal correction to Energy 0.272284 Eh
Thermal correction to Enthalpy 0.273228 Eh
Thermal correction to Gibbs Free Energy 0.216244 Eh
Sum of electronic and zero-point Energies -650.470790 Eh
Sum of electronic and thermal Energies -650.456585 Eh
Sum of electronic and thermal Enthalpies -650.455641 Eh
Sum of electronic and thermal Free Energies -650.512625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0150 0.1604 0.9308 0.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7254 -82.9174 -95.9273 1.3794 -0.7751 0.0966

Report data Creative Commons License
This HTML file Creative Commons License