GENERAL INFO

Title: 000207693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123401
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: -842.423023386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1590 0.5311 4.1095 4.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3894 -98.4481 -122.7208 -6.4047 2.3158 0.7596

JOB |

Energies

Energy Value Units
SCF Done: -842.423005523 Eh
Zero-point correction 0.324567 Eh
Thermal correction to Energy 0.343566 Eh
Thermal correction to Enthalpy 0.344510 Eh
Thermal correction to Gibbs Free Energy 0.276369 Eh
Sum of electronic and zero-point Energies -842.098438 Eh
Sum of electronic and thermal Energies -842.079440 Eh
Sum of electronic and thermal Enthalpies -842.078495 Eh
Sum of electronic and thermal Free Energies -842.146636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2645 1.1836 -3.9387 4.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3798 -97.6372 -123.1279 6.4494 3.5748 4.1362

Report data Creative Commons License
This HTML file Creative Commons License