GENERAL INFO

Title: 000048548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 3
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: -802.262562756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3670 1.0888 -0.5448 1.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5863 -105.2240 -110.4815 5.7290 -3.1105 -2.2528

JOB |

Energies

Energy Value Units
SCF Done: -802.262555628 Eh
Zero-point correction 0.287053 Eh
Thermal correction to Energy 0.305441 Eh
Thermal correction to Enthalpy 0.306385 Eh
Thermal correction to Gibbs Free Energy 0.239013 Eh
Sum of electronic and zero-point Energies -801.975503 Eh
Sum of electronic and thermal Energies -801.957114 Eh
Sum of electronic and thermal Enthalpies -801.956170 Eh
Sum of electronic and thermal Free Energies -802.023543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3046 1.1426 0.4678 1.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9859 -105.5140 -110.8618 -5.9958 -2.6616 1.6235

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