GENERAL INFO

Title: 000094411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61775
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: -573.476614170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0338 -1.2079 1.2587 1.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0450 -72.3731 -80.8851 -7.9138 3.0952 -4.5997

JOB |

Energies

Energy Value Units
SCF Done: -573.476619243 Eh
Zero-point correction 0.224762 Eh
Thermal correction to Energy 0.237881 Eh
Thermal correction to Enthalpy 0.238825 Eh
Thermal correction to Gibbs Free Energy 0.184175 Eh
Sum of electronic and zero-point Energies -573.251858 Eh
Sum of electronic and thermal Energies -573.238738 Eh
Sum of electronic and thermal Enthalpies -573.237794 Eh
Sum of electronic and thermal Free Energies -573.292444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1920 -1.6024 0.6633 1.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4035 -71.6374 -83.1395 -7.6415 -0.2916 0.1287

Report data Creative Commons License
This HTML file Creative Commons License