GENERAL INFO

Title: 000085276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54368
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: -612.658333444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0934 -0.8296 0.8814 1.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5430 -78.5954 -87.1956 -0.9558 -1.4897 2.3787

JOB |

Energies

Energy Value Units
SCF Done: -612.658320521 Eh
Zero-point correction 0.253170 Eh
Thermal correction to Energy 0.267245 Eh
Thermal correction to Enthalpy 0.268189 Eh
Thermal correction to Gibbs Free Energy 0.212743 Eh
Sum of electronic and zero-point Energies -612.405151 Eh
Sum of electronic and thermal Energies -612.391075 Eh
Sum of electronic and thermal Enthalpies -612.390131 Eh
Sum of electronic and thermal Free Energies -612.445577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0718 -0.8255 0.8872 1.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5121 -78.4288 -87.3492 -1.1919 -1.0304 2.3008

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