GENERAL INFO

Title: 000043869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -648.502240071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6895 4.1783 -2.5332 5.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0106 -88.3088 -83.6475 -0.7519 6.4468 0.2068

JOB |

Energies

Energy Value Units
SCF Done: -648.502281654 Eh
Zero-point correction 0.227442 Eh
Thermal correction to Energy 0.241588 Eh
Thermal correction to Enthalpy 0.242532 Eh
Thermal correction to Gibbs Free Energy 0.184292 Eh
Sum of electronic and zero-point Energies -648.274840 Eh
Sum of electronic and thermal Energies -648.260694 Eh
Sum of electronic and thermal Enthalpies -648.259749 Eh
Sum of electronic and thermal Free Energies -648.317990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8603 -4.6254 1.3685 5.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0737 -88.2557 -84.0093 1.3959 -5.7770 -1.6114

Report data Creative Commons License
This HTML file Creative Commons License