GENERAL INFO

Title: 000107777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 4
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: -992.769190789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3016 -2.0544 0.6738 3.9466

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4981 -129.9524 -121.2034 6.2021 4.8537 7.3719

JOB |

Energies

Energy Value Units
SCF Done: -992.769151234 Eh
Zero-point correction 0.332565 Eh
Thermal correction to Energy 0.353540 Eh
Thermal correction to Enthalpy 0.354484 Eh
Thermal correction to Gibbs Free Energy 0.283088 Eh
Sum of electronic and zero-point Energies -992.436586 Eh
Sum of electronic and thermal Energies -992.415612 Eh
Sum of electronic and thermal Enthalpies -992.414667 Eh
Sum of electronic and thermal Free Energies -992.486063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2766 -2.1276 -0.5568 3.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0048 -130.8591 -120.2741 -6.3127 5.3710 -6.5349

Report data Creative Commons License
This HTML file Creative Commons License