GENERAL INFO

Title: 000050415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32875
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: -802.196435183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0308 0.4729 -1.2365 1.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8504 -83.4179 -102.1819 2.4387 -8.3910 -8.7779

JOB |

Energies

Energy Value Units
SCF Done: -802.196374234 Eh
Zero-point correction 0.287400 Eh
Thermal correction to Energy 0.305803 Eh
Thermal correction to Enthalpy 0.306747 Eh
Thermal correction to Gibbs Free Energy 0.238834 Eh
Sum of electronic and zero-point Energies -801.908974 Eh
Sum of electronic and thermal Energies -801.890571 Eh
Sum of electronic and thermal Enthalpies -801.889627 Eh
Sum of electronic and thermal Free Energies -801.957540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9777 0.6364 1.2054 1.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5686 -81.5364 -103.3575 -2.6338 -8.0084 6.9276

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