GENERAL INFO

Title: 000048807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30098
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: -803.485358998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0362 -0.4196 0.5636 2.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7313 -111.8108 -108.5309 -1.0485 -4.2387 0.0455

JOB |

Energies

Energy Value Units
SCF Done: -803.485299728 Eh
Zero-point correction 0.310947 Eh
Thermal correction to Energy 0.329645 Eh
Thermal correction to Enthalpy 0.330589 Eh
Thermal correction to Gibbs Free Energy 0.264007 Eh
Sum of electronic and zero-point Energies -803.174353 Eh
Sum of electronic and thermal Energies -803.155655 Eh
Sum of electronic and thermal Enthalpies -803.154711 Eh
Sum of electronic and thermal Free Energies -803.221293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9998 -0.4160 -0.6850 2.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2431 -111.8925 -108.5629 1.6537 -3.8576 -0.5479

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