GENERAL INFO

Title: 000251898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O2
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: -763.877393535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8732 -5.6475 -1.1868 6.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6782 -92.9124 -103.7466 9.2644 -0.0479 0.7628

JOB |

Energies

Energy Value Units
SCF Done: -763.877363602 Eh
Zero-point correction 0.265912 Eh
Thermal correction to Energy 0.282875 Eh
Thermal correction to Enthalpy 0.283819 Eh
Thermal correction to Gibbs Free Energy 0.218790 Eh
Sum of electronic and zero-point Energies -763.611451 Eh
Sum of electronic and thermal Energies -763.594489 Eh
Sum of electronic and thermal Enthalpies -763.593545 Eh
Sum of electronic and thermal Free Energies -763.658573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3593 5.5016 0.0051 6.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7889 -92.8634 -103.7976 -10.2980 0.0201 -0.0337

Report data Creative Commons License
This HTML file Creative Commons License