GENERAL INFO

Title: 000240997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O2
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: -726.991890414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8053 -3.0553 0.2304 6.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9571 -96.6161 -93.5331 7.7537 10.4253 -1.4208

JOB |

Energies

Energy Value Units
SCF Done: -726.991864661 Eh
Zero-point correction 0.284821 Eh
Thermal correction to Energy 0.299851 Eh
Thermal correction to Enthalpy 0.300795 Eh
Thermal correction to Gibbs Free Energy 0.242155 Eh
Sum of electronic and zero-point Energies -726.707044 Eh
Sum of electronic and thermal Energies -726.692013 Eh
Sum of electronic and thermal Enthalpies -726.691069 Eh
Sum of electronic and thermal Free Energies -726.749709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2825 1.2403 1.4414 6.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7975 -92.6434 -94.4034 12.0663 -2.6959 -0.3228

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