GENERAL INFO

Title: 000027390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -842.423189060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5343 1.5565 -5.9093 6.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7999 -111.9611 -115.4517 -9.7620 -9.1928 1.5422

JOB |

Energies

Energy Value Units
SCF Done: -842.423184142 Eh
Zero-point correction 0.324178 Eh
Thermal correction to Energy 0.343080 Eh
Thermal correction to Enthalpy 0.344025 Eh
Thermal correction to Gibbs Free Energy 0.274888 Eh
Sum of electronic and zero-point Energies -842.099006 Eh
Sum of electronic and thermal Energies -842.080104 Eh
Sum of electronic and thermal Enthalpies -842.079160 Eh
Sum of electronic and thermal Free Energies -842.148296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5454 1.6585 -5.8767 6.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9400 -112.1182 -115.7238 -9.8518 -8.5372 1.6604

Report data Creative Commons License
This HTML file Creative Commons License