GENERAL INFO

Title: 000112687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 1
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: -611.460946601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1477 -5.1153 1.4142 5.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6946 -85.5797 -86.7323 -1.8297 -0.7908 3.2813

JOB |

Energies

Energy Value Units
SCF Done: -611.460947577 Eh
Zero-point correction 0.227786 Eh
Thermal correction to Energy 0.241961 Eh
Thermal correction to Enthalpy 0.242905 Eh
Thermal correction to Gibbs Free Energy 0.185256 Eh
Sum of electronic and zero-point Energies -611.233162 Eh
Sum of electronic and thermal Energies -611.218987 Eh
Sum of electronic and thermal Enthalpies -611.218043 Eh
Sum of electronic and thermal Free Energies -611.275691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1912 -4.9194 1.9879 5.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7481 -85.1683 -87.5532 -0.7250 -1.0822 3.2430

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