GENERAL INFO

Title: 000231315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O2
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: -725.924522740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1225 -5.1432 1.3473 7.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2237 -85.5034 -90.6531 -13.6157 2.0676 3.1047

JOB |

Energies

Energy Value Units
SCF Done: -725.924519231 Eh
Zero-point correction 0.262091 Eh
Thermal correction to Energy 0.278665 Eh
Thermal correction to Enthalpy 0.279610 Eh
Thermal correction to Gibbs Free Energy 0.214911 Eh
Sum of electronic and zero-point Energies -725.662429 Eh
Sum of electronic and thermal Energies -725.645854 Eh
Sum of electronic and thermal Enthalpies -725.644910 Eh
Sum of electronic and thermal Free Energies -725.709608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1145 7.0679 -0.2771 7.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3972 -98.8853 -90.0004 19.5808 2.4631 2.7579

Report data Creative Commons License
This HTML file Creative Commons License