GENERAL INFO

Title: 000095909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 1
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: -612.642867076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8605 1.9387 -0.5656 3.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4356 -80.1556 -83.7214 -1.4662 -2.5555 0.4381

JOB |

Energies

Energy Value Units
SCF Done: -612.642852633 Eh
Zero-point correction 0.254637 Eh
Thermal correction to Energy 0.267445 Eh
Thermal correction to Enthalpy 0.268389 Eh
Thermal correction to Gibbs Free Energy 0.213146 Eh
Sum of electronic and zero-point Energies -612.388215 Eh
Sum of electronic and thermal Energies -612.375408 Eh
Sum of electronic and thermal Enthalpies -612.374464 Eh
Sum of electronic and thermal Free Energies -612.429706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8940 1.9130 0.4756 3.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3760 -80.3175 -83.6710 1.7414 -2.5478 -0.5649

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