GENERAL INFO

Title: 000050037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33086
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: -802.209475507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7629 -1.0823 -0.7813 1.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0052 -95.9724 -105.2749 -12.7617 -4.8238 -1.0848

JOB |

Energies

Energy Value Units
SCF Done: -802.209472753 Eh
Zero-point correction 0.287498 Eh
Thermal correction to Energy 0.305930 Eh
Thermal correction to Enthalpy 0.306875 Eh
Thermal correction to Gibbs Free Energy 0.238140 Eh
Sum of electronic and zero-point Energies -801.921975 Eh
Sum of electronic and thermal Energies -801.903542 Eh
Sum of electronic and thermal Enthalpies -801.902598 Eh
Sum of electronic and thermal Free Energies -801.971333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7848 1.0607 0.7892 1.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8560 -96.1393 -105.4127 12.3169 4.5834 -1.0968

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