GENERAL INFO

Title: 000048806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -803.482531331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2546 -1.3126 -0.1773 1.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8151 -105.9079 -107.3183 6.4685 -1.6623 -4.6631

JOB |

Energies

Energy Value Units
SCF Done: -803.482610785 Eh
Zero-point correction 0.310210 Eh
Thermal correction to Energy 0.328595 Eh
Thermal correction to Enthalpy 0.329539 Eh
Thermal correction to Gibbs Free Energy 0.262472 Eh
Sum of electronic and zero-point Energies -803.172401 Eh
Sum of electronic and thermal Energies -803.154016 Eh
Sum of electronic and thermal Enthalpies -803.153072 Eh
Sum of electronic and thermal Free Energies -803.220139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2788 1.0391 -0.8136 1.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4691 -102.5884 -111.0685 6.5741 -1.8300 1.7961

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