GENERAL INFO

Title: 000058557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -880.519751084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0791 2.9928 -1.4336 4.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2237 -114.3305 -120.4074 -4.1788 12.4035 -1.3737

JOB |

Energies

Energy Value Units
SCF Done: -880.519710081 Eh
Zero-point correction 0.329205 Eh
Thermal correction to Energy 0.349768 Eh
Thermal correction to Enthalpy 0.350712 Eh
Thermal correction to Gibbs Free Energy 0.277161 Eh
Sum of electronic and zero-point Energies -880.190506 Eh
Sum of electronic and thermal Energies -880.169942 Eh
Sum of electronic and thermal Enthalpies -880.168998 Eh
Sum of electronic and thermal Free Energies -880.242549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0001 -2.7213 2.0209 4.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7884 -115.8309 -122.9463 4.8157 -10.9172 -1.1031

Report data Creative Commons License
This HTML file Creative Commons License