GENERAL INFO

Title: 000211595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126069
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: -727.041954547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5438 1.8979 -0.6848 4.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0085 -109.1953 -100.5088 3.6103 -2.3358 6.3955

JOB |

Energies

Energy Value Units
SCF Done: -727.041931667 Eh
Zero-point correction 0.283053 Eh
Thermal correction to Energy 0.300232 Eh
Thermal correction to Enthalpy 0.301176 Eh
Thermal correction to Gibbs Free Energy 0.236152 Eh
Sum of electronic and zero-point Energies -726.758879 Eh
Sum of electronic and thermal Energies -726.741700 Eh
Sum of electronic and thermal Enthalpies -726.740756 Eh
Sum of electronic and thermal Free Energies -726.805779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5070 -2.0702 -0.2090 4.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1949 -112.5124 -97.2460 -4.5686 0.9813 1.4530

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