GENERAL INFO

Title: 000142679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76188
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: -611.431998289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6115 4.1883 -0.0649 4.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0904 -77.0412 -86.6306 3.5633 -0.2712 -0.2198

JOB |

Energies

Energy Value Units
SCF Done: -611.431990364 Eh
Zero-point correction 0.227961 Eh
Thermal correction to Energy 0.241382 Eh
Thermal correction to Enthalpy 0.242326 Eh
Thermal correction to Gibbs Free Energy 0.187703 Eh
Sum of electronic and zero-point Energies -611.204030 Eh
Sum of electronic and thermal Energies -611.190609 Eh
Sum of electronic and thermal Enthalpies -611.189664 Eh
Sum of electronic and thermal Free Energies -611.244287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4230 -4.2566 0.0050 4.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3361 -77.8021 -86.6368 4.1359 -0.0073 0.0002

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