GENERAL INFO

Title: 000046115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31457
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: -687.825361365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0431 0.0155 1.1925 1.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7020 -83.7425 -92.9025 -2.8627 4.2473 -2.9805

JOB |

Energies

Energy Value Units
SCF Done: -687.825352989 Eh
Zero-point correction 0.255199 Eh
Thermal correction to Energy 0.271168 Eh
Thermal correction to Enthalpy 0.272112 Eh
Thermal correction to Gibbs Free Energy 0.210495 Eh
Sum of electronic and zero-point Energies -687.570154 Eh
Sum of electronic and thermal Energies -687.554185 Eh
Sum of electronic and thermal Enthalpies -687.553241 Eh
Sum of electronic and thermal Free Energies -687.614858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0648 0.1149 -1.1678 1.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2982 -84.2016 -92.6745 1.7320 3.9516 3.0241

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