GENERAL INFO

Title: 000080736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50443
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: -612.604338366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1854 -1.3699 -0.1899 9.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7331 -82.4419 -80.6481 6.0262 3.2205 4.1419

JOB |

Energies

Energy Value Units
SCF Done: -612.604370240 Eh
Zero-point correction 0.250767 Eh
Thermal correction to Energy 0.265242 Eh
Thermal correction to Enthalpy 0.266186 Eh
Thermal correction to Gibbs Free Energy 0.210115 Eh
Sum of electronic and zero-point Energies -612.353603 Eh
Sum of electronic and thermal Energies -612.339128 Eh
Sum of electronic and thermal Enthalpies -612.338184 Eh
Sum of electronic and thermal Free Energies -612.394255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2342 0.6239 -0.7835 9.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0680 -76.7006 -85.7382 -4.5178 2.4714 0.7448

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