GENERAL INFO

Title: 000051726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32158
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: -802.268547715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5742 -0.0651 -0.0163 1.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4013 -106.2926 -105.7117 4.1414 -4.0080 -7.1477

JOB |

Energies

Energy Value Units
SCF Done: -802.268569533 Eh
Zero-point correction 0.286904 Eh
Thermal correction to Energy 0.305530 Eh
Thermal correction to Enthalpy 0.306474 Eh
Thermal correction to Gibbs Free Energy 0.238859 Eh
Sum of electronic and zero-point Energies -801.981665 Eh
Sum of electronic and thermal Energies -801.963040 Eh
Sum of electronic and thermal Enthalpies -801.962096 Eh
Sum of electronic and thermal Free Energies -802.029710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5759 -0.0217 0.0050 1.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5064 -100.1200 -111.9895 -5.6006 -1.6002 3.9139

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