GENERAL INFO

Title: 000121287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 2
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: -827.607372566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1563 0.0408 -1.8309 1.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3649 -108.8851 -117.3582 0.8228 4.9144 -3.7000

JOB |

Energies

Energy Value Units
SCF Done: -827.607348636 Eh
Zero-point correction 0.356389 Eh
Thermal correction to Energy 0.376616 Eh
Thermal correction to Enthalpy 0.377560 Eh
Thermal correction to Gibbs Free Energy 0.305073 Eh
Sum of electronic and zero-point Energies -827.250959 Eh
Sum of electronic and thermal Energies -827.230733 Eh
Sum of electronic and thermal Enthalpies -827.229789 Eh
Sum of electronic and thermal Free Energies -827.302276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1254 0.8613 -1.6186 1.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5110 -107.6460 -118.5327 -1.6917 4.6756 1.1186

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