GENERAL INFO

Title: 000102738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81814
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: -648.450144444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1840 4.5205 5.6354 8.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3849 -80.3569 -90.6054 -5.9552 -3.0150 -4.4620

JOB |

Energies

Energy Value Units
SCF Done: -648.450080896 Eh
Zero-point correction 0.229453 Eh
Thermal correction to Energy 0.242173 Eh
Thermal correction to Enthalpy 0.243117 Eh
Thermal correction to Gibbs Free Energy 0.189959 Eh
Sum of electronic and zero-point Energies -648.220627 Eh
Sum of electronic and thermal Energies -648.207908 Eh
Sum of electronic and thermal Enthalpies -648.206964 Eh
Sum of electronic and thermal Free Energies -648.260122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0383 6.9359 -2.2986 8.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8547 -87.3632 -84.0260 7.6449 -0.0398 5.8318

Report data Creative Commons License
This HTML file Creative Commons License