GENERAL INFO

Title: 000104056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -765.523211066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4919 -6.8110 2.8778 13.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
7.2925 -92.5881 -93.5520 0.7115 19.8457 -1.0186

JOB |

Energies

Energy Value Units
SCF Done: -765.523234801 Eh
Zero-point correction 0.302661 Eh
Thermal correction to Energy 0.319826 Eh
Thermal correction to Enthalpy 0.320770 Eh
Thermal correction to Gibbs Free Energy 0.257235 Eh
Sum of electronic and zero-point Energies -765.220573 Eh
Sum of electronic and thermal Energies -765.203409 Eh
Sum of electronic and thermal Enthalpies -765.202465 Eh
Sum of electronic and thermal Free Energies -765.266000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4092 7.5246 0.0500 13.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
9.8838 -92.2150 -96.5051 -9.0282 0.0943 -0.0341

Report data Creative Commons License
This HTML file Creative Commons License