GENERAL INFO

Title: 000048158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30636
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: -802.267442068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7369 -0.1130 -0.2885 1.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8690 -112.5050 -101.1567 0.3376 5.1494 -2.4297

JOB |

Energies

Energy Value Units
SCF Done: -802.267466337 Eh
Zero-point correction 0.287384 Eh
Thermal correction to Energy 0.305900 Eh
Thermal correction to Enthalpy 0.306844 Eh
Thermal correction to Gibbs Free Energy 0.238285 Eh
Sum of electronic and zero-point Energies -801.980082 Eh
Sum of electronic and thermal Energies -801.961566 Eh
Sum of electronic and thermal Enthalpies -801.960622 Eh
Sum of electronic and thermal Free Energies -802.029182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7330 0.1641 -0.2881 1.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2215 -112.6152 -101.0064 0.6266 -5.1403 1.9631

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