GENERAL INFO

Title: 000115878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93705
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: -687.772236845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4059 -4.8052 -1.6706 6.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9939 -85.2892 -89.5116 -9.4224 -1.3648 0.1751

JOB |

Energies

Energy Value Units
SCF Done: -687.772195876 Eh
Zero-point correction 0.256572 Eh
Thermal correction to Energy 0.270209 Eh
Thermal correction to Enthalpy 0.271153 Eh
Thermal correction to Gibbs Free Energy 0.215966 Eh
Sum of electronic and zero-point Energies -687.515624 Eh
Sum of electronic and thermal Energies -687.501987 Eh
Sum of electronic and thermal Enthalpies -687.501043 Eh
Sum of electronic and thermal Free Energies -687.556230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3364 -4.9485 1.4151 6.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4811 -85.9599 -89.6148 10.1785 -1.6586 -0.1609

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