GENERAL INFO

Title: 000185420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 2
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: -687.840099010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9808 -3.6974 -0.0405 4.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4071 -88.7139 -93.8462 6.2479 0.6862 -0.2106

JOB |

Energies

Energy Value Units
SCF Done: -687.840140761 Eh
Zero-point correction 0.255964 Eh
Thermal correction to Energy 0.271974 Eh
Thermal correction to Enthalpy 0.272918 Eh
Thermal correction to Gibbs Free Energy 0.211901 Eh
Sum of electronic and zero-point Energies -687.584177 Eh
Sum of electronic and thermal Energies -687.568167 Eh
Sum of electronic and thermal Enthalpies -687.567223 Eh
Sum of electronic and thermal Free Energies -687.628239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1293 3.6141 0.0154 4.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1813 -88.5880 -93.8577 4.7235 0.0254 -0.0145

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