GENERAL INFO

Title: 000295176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -612.714143157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1425 -4.4715 -0.0710 4.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3372 -77.5489 -88.5458 -8.4268 0.1850 -0.0175

JOB |

Energies

Energy Value Units
SCF Done: -612.714142716 Eh
Zero-point correction 0.251283 Eh
Thermal correction to Energy 0.265054 Eh
Thermal correction to Enthalpy 0.265998 Eh
Thermal correction to Gibbs Free Energy 0.209635 Eh
Sum of electronic and zero-point Energies -612.462860 Eh
Sum of electronic and thermal Energies -612.449089 Eh
Sum of electronic and thermal Enthalpies -612.448145 Eh
Sum of electronic and thermal Free Energies -612.504508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1364 4.4731 0.0679 4.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5559 -77.4502 -88.5451 8.0629 -0.2051 -0.0163

Report data Creative Commons License
This HTML file Creative Commons License