GENERAL INFO

Title: 000168964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -571.258557542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0175 4.0838 -0.0124 4.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7577 -67.5136 -69.7970 0.0057 7.8523 0.0140

JOB |

Energies

Energy Value Units
SCF Done: -571.258567425 Eh
Zero-point correction 0.192956 Eh
Thermal correction to Energy 0.206249 Eh
Thermal correction to Enthalpy 0.207193 Eh
Thermal correction to Gibbs Free Energy 0.150874 Eh
Sum of electronic and zero-point Energies -571.065611 Eh
Sum of electronic and thermal Energies -571.052319 Eh
Sum of electronic and thermal Enthalpies -571.051375 Eh
Sum of electronic and thermal Free Energies -571.107693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0187 4.0838 0.0235 4.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9727 -67.8284 -69.5821 -0.0229 7.7394 -0.0113

Report data Creative Commons License
This HTML file Creative Commons License