GENERAL INFO

Title: 000050033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33106
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: -802.213227639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7188 -3.8955 -0.9951 4.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4763 -94.2564 -105.6172 5.7078 -2.1151 -0.5337

JOB |

Energies

Energy Value Units
SCF Done: -802.213243563 Eh
Zero-point correction 0.288028 Eh
Thermal correction to Energy 0.306289 Eh
Thermal correction to Enthalpy 0.307234 Eh
Thermal correction to Gibbs Free Energy 0.239342 Eh
Sum of electronic and zero-point Energies -801.925216 Eh
Sum of electronic and thermal Energies -801.906954 Eh
Sum of electronic and thermal Enthalpies -801.906010 Eh
Sum of electronic and thermal Free Energies -801.973902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8514 3.8801 0.9492 4.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8350 -94.9396 -105.6981 -6.1489 2.6945 -1.1340

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