GENERAL INFO

Title: 000194806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -752.454357643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9015 -0.3388 0.2426 0.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2853 -105.8313 -109.4013 3.7417 -5.9582 -2.9202

JOB |

Energies

Energy Value Units
SCF Done: -752.454363763 Eh
Zero-point correction 0.357391 Eh
Thermal correction to Energy 0.374266 Eh
Thermal correction to Enthalpy 0.375210 Eh
Thermal correction to Gibbs Free Energy 0.313600 Eh
Sum of electronic and zero-point Energies -752.096972 Eh
Sum of electronic and thermal Energies -752.080098 Eh
Sum of electronic and thermal Enthalpies -752.079154 Eh
Sum of electronic and thermal Free Energies -752.140763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8895 -0.3810 -0.2223 0.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9218 -106.0112 -109.3436 -3.4021 -6.1544 2.6442

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