GENERAL INFO

Title: 000226032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O
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: -612.694255701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8442 -3.0312 2.8315 5.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7783 -86.5710 -90.1615 -4.3543 -0.7411 3.1566

JOB |

Energies

Energy Value Units
SCF Done: -612.694261832 Eh
Zero-point correction 0.251977 Eh
Thermal correction to Energy 0.266345 Eh
Thermal correction to Enthalpy 0.267289 Eh
Thermal correction to Gibbs Free Energy 0.210442 Eh
Sum of electronic and zero-point Energies -612.442285 Eh
Sum of electronic and thermal Energies -612.427917 Eh
Sum of electronic and thermal Enthalpies -612.426973 Eh
Sum of electronic and thermal Free Energies -612.483819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9335 -4.0852 -0.0191 5.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8361 -89.5991 -85.7530 -2.3328 -0.7720 -0.0255

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