GENERAL INFO

Title: 000186027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -689.974423418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8197 0.6628 -0.0890 1.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8528 -91.7428 -95.6118 -2.6615 -0.4366 -2.3094

JOB |

Energies

Energy Value Units
SCF Done: -689.974447161 Eh
Zero-point correction 0.286326 Eh
Thermal correction to Energy 0.302093 Eh
Thermal correction to Enthalpy 0.303037 Eh
Thermal correction to Gibbs Free Energy 0.243546 Eh
Sum of electronic and zero-point Energies -689.688121 Eh
Sum of electronic and thermal Energies -689.672355 Eh
Sum of electronic and thermal Enthalpies -689.671410 Eh
Sum of electronic and thermal Free Energies -689.730901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8275 0.4992 0.4315 1.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5179 -93.6999 -93.2558 2.9064 0.6307 2.8220

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