GENERAL INFO

Title: 000026321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17043
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: -687.826078166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0938 -2.6778 1.2091 3.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6301 -74.1393 -92.1393 12.3118 -3.7920 -3.6806

JOB |

Energies

Energy Value Units
SCF Done: -687.826083831 Eh
Zero-point correction 0.254058 Eh
Thermal correction to Energy 0.269462 Eh
Thermal correction to Enthalpy 0.270406 Eh
Thermal correction to Gibbs Free Energy 0.210719 Eh
Sum of electronic and zero-point Energies -687.572025 Eh
Sum of electronic and thermal Energies -687.556622 Eh
Sum of electronic and thermal Enthalpies -687.555678 Eh
Sum of electronic and thermal Free Energies -687.615365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1002 -2.7021 -1.1474 3.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8075 -74.2979 -92.3449 -12.5255 -3.5256 3.0756

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