GENERAL INFO

Title: 000048801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30104
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: -802.261878809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0427 -0.8232 -0.2823 1.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2562 -105.8400 -103.3165 -0.9440 4.9899 -6.9183

JOB |

Energies

Energy Value Units
SCF Done: -802.261902454 Eh
Zero-point correction 0.286594 Eh
Thermal correction to Energy 0.305499 Eh
Thermal correction to Enthalpy 0.306443 Eh
Thermal correction to Gibbs Free Energy 0.238379 Eh
Sum of electronic and zero-point Energies -801.975308 Eh
Sum of electronic and thermal Energies -801.956403 Eh
Sum of electronic and thermal Enthalpies -801.955459 Eh
Sum of electronic and thermal Free Energies -802.023524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0683 -0.7909 0.2799 1.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0152 -106.3783 -103.1107 0.7690 5.2883 6.6118

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