GENERAL INFO

Title: 000199132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 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: -751.261306278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9383 0.7732 0.2485 1.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5859 -107.9086 -108.6396 5.4421 8.6143 -0.0548

JOB |

Energies

Energy Value Units
SCF Done: -751.261368627 Eh
Zero-point correction 0.337237 Eh
Thermal correction to Energy 0.351867 Eh
Thermal correction to Enthalpy 0.352812 Eh
Thermal correction to Gibbs Free Energy 0.297449 Eh
Sum of electronic and zero-point Energies -750.924132 Eh
Sum of electronic and thermal Energies -750.909501 Eh
Sum of electronic and thermal Enthalpies -750.908557 Eh
Sum of electronic and thermal Free Energies -750.963920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9085 -0.8106 -0.2409 1.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8709 -107.4271 -108.7012 -5.8954 -8.5672 0.2708

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