GENERAL INFO

Title: 000270765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172511
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: -612.711549709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7525 0.5062 -3.9086 4.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4703 -78.1999 -82.5622 3.6009 9.5733 9.4553

JOB |

Energies

Energy Value Units
SCF Done: -612.711572383 Eh
Zero-point correction 0.251754 Eh
Thermal correction to Energy 0.266629 Eh
Thermal correction to Enthalpy 0.267573 Eh
Thermal correction to Gibbs Free Energy 0.209123 Eh
Sum of electronic and zero-point Energies -612.459818 Eh
Sum of electronic and thermal Energies -612.444943 Eh
Sum of electronic and thermal Enthalpies -612.443999 Eh
Sum of electronic and thermal Free Energies -612.502449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8673 0.1214 3.8862 4.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2690 -75.4242 -86.3994 -5.4344 -8.0496 7.8581

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