GENERAL INFO

Title: 000005910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3979
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: -687.822965558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8957 -5.1564 0.4960 5.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6745 -91.8563 -86.9688 -1.1192 21.7744 -5.0068

JOB |

Energies

Energy Value Units
SCF Done: -687.822950871 Eh
Zero-point correction 0.257233 Eh
Thermal correction to Energy 0.272284 Eh
Thermal correction to Enthalpy 0.273229 Eh
Thermal correction to Gibbs Free Energy 0.213437 Eh
Sum of electronic and zero-point Energies -687.565718 Eh
Sum of electronic and thermal Energies -687.550667 Eh
Sum of electronic and thermal Enthalpies -687.549722 Eh
Sum of electronic and thermal Free Energies -687.609514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8465 -4.6225 2.3763 5.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1129 -95.5107 -84.3740 7.0626 20.8259 -1.8750

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