GENERAL INFO

Title: 000225444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134620
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: -725.883535641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3381 -1.7408 -0.2783 1.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1331 -91.2336 -96.2815 -10.3579 -3.5321 -4.1815

JOB |

Energies

Energy Value Units
SCF Done: -725.883554875 Eh
Zero-point correction 0.264547 Eh
Thermal correction to Energy 0.279780 Eh
Thermal correction to Enthalpy 0.280724 Eh
Thermal correction to Gibbs Free Energy 0.220533 Eh
Sum of electronic and zero-point Energies -725.619008 Eh
Sum of electronic and thermal Energies -725.603775 Eh
Sum of electronic and thermal Enthalpies -725.602831 Eh
Sum of electronic and thermal Free Energies -725.663021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3453 -1.7191 -0.3840 1.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1443 -90.8078 -96.8457 -9.8114 -4.0953 -3.9390

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