GENERAL INFO

Title: 000050577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -534.099621951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3149 -4.0244 -0.8058 6.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5680 -73.8560 -71.5816 -8.8165 -1.0423 -0.4809

JOB |

Energies

Energy Value Units
SCF Done: -534.099597285 Eh
Zero-point correction 0.193129 Eh
Thermal correction to Energy 0.205699 Eh
Thermal correction to Enthalpy 0.206643 Eh
Thermal correction to Gibbs Free Energy 0.152321 Eh
Sum of electronic and zero-point Energies -533.906468 Eh
Sum of electronic and thermal Energies -533.893899 Eh
Sum of electronic and thermal Enthalpies -533.892954 Eh
Sum of electronic and thermal Free Energies -533.947276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1520 4.2265 -0.8295 6.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1892 -75.3186 -71.5062 -9.3312 0.8604 0.4046

Report data Creative Commons License
This HTML file Creative Commons License