GENERAL INFO

Title: 000049171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29895
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: -803.486110380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2311 1.1806 0.7413 1.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8483 -110.2838 -106.9406 3.9173 4.8566 3.8676

JOB |

Energies

Energy Value Units
SCF Done: -803.486089760 Eh
Zero-point correction 0.310979 Eh
Thermal correction to Energy 0.329857 Eh
Thermal correction to Enthalpy 0.330801 Eh
Thermal correction to Gibbs Free Energy 0.262192 Eh
Sum of electronic and zero-point Energies -803.175111 Eh
Sum of electronic and thermal Energies -803.156233 Eh
Sum of electronic and thermal Enthalpies -803.155289 Eh
Sum of electronic and thermal Free Energies -803.223898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1646 -1.1537 0.7990 1.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2551 -110.8486 -107.1466 3.6032 -4.9866 -3.2992

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