GENERAL INFO

Title: 000018608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13406
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: -687.812726489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1087 2.5753 1.3918 2.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9819 -87.5730 -89.8841 -2.6181 0.7656 0.3814

JOB |

Energies

Energy Value Units
SCF Done: -687.812699048 Eh
Zero-point correction 0.256006 Eh
Thermal correction to Energy 0.271806 Eh
Thermal correction to Enthalpy 0.272750 Eh
Thermal correction to Gibbs Free Energy 0.210560 Eh
Sum of electronic and zero-point Energies -687.556693 Eh
Sum of electronic and thermal Energies -687.540893 Eh
Sum of electronic and thermal Enthalpies -687.539949 Eh
Sum of electronic and thermal Free Energies -687.602139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1114 -2.7027 -1.1240 2.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0265 -87.7778 -89.9147 1.9329 -1.2641 0.1160

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