GENERAL INFO

Title: 000023876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17938
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: -802.285503217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1669 0.0007 -1.8077 2.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9886 -105.4057 -109.7136 0.0030 -3.9350 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -802.285490684 Eh
Zero-point correction 0.291260 Eh
Thermal correction to Energy 0.307988 Eh
Thermal correction to Enthalpy 0.308933 Eh
Thermal correction to Gibbs Free Energy 0.246383 Eh
Sum of electronic and zero-point Energies -801.994231 Eh
Sum of electronic and thermal Energies -801.977502 Eh
Sum of electronic and thermal Enthalpies -801.976558 Eh
Sum of electronic and thermal Free Energies -802.039108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1805 -0.0092 -1.7988 2.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0029 -105.4057 -109.8581 -0.0255 -3.7700 -0.0017

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