GENERAL INFO

Title: 000185831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 1
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: -573.472774538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4161 4.1367 -0.0003 4.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0071 -74.4849 -83.3719 14.4463 0.0003 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -573.472770418 Eh
Zero-point correction 0.224431 Eh
Thermal correction to Energy 0.237935 Eh
Thermal correction to Enthalpy 0.238879 Eh
Thermal correction to Gibbs Free Energy 0.183775 Eh
Sum of electronic and zero-point Energies -573.248340 Eh
Sum of electronic and thermal Energies -573.234835 Eh
Sum of electronic and thermal Enthalpies -573.233891 Eh
Sum of electronic and thermal Free Energies -573.288995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5113 4.1027 0.0003 4.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2861 -74.9507 -83.3718 -14.1221 0.0004 0.0006

Report data Creative Commons License
This HTML file Creative Commons License