GENERAL INFO

Title: 000054072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34985
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: -687.830513469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0300 -6.3978 -1.6116 6.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1712 -84.4339 -93.5584 -0.7594 -5.8523 2.2404

JOB |

Energies

Energy Value Units
SCF Done: -687.830526158 Eh
Zero-point correction 0.257314 Eh
Thermal correction to Energy 0.273041 Eh
Thermal correction to Enthalpy 0.273985 Eh
Thermal correction to Gibbs Free Energy 0.212070 Eh
Sum of electronic and zero-point Energies -687.573212 Eh
Sum of electronic and thermal Energies -687.557486 Eh
Sum of electronic and thermal Enthalpies -687.556541 Eh
Sum of electronic and thermal Free Energies -687.618456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5411 6.5043 -0.9661 6.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4301 -85.2232 -93.8916 -1.3646 5.8166 -1.2156

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