GENERAL INFO

Title: 000182574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -790.476797810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5043 0.1858 0.4316 0.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6780 -119.2539 -113.5668 -3.4921 2.6461 -0.8339

JOB |

Energies

Energy Value Units
SCF Done: -790.476824994 Eh
Zero-point correction 0.360075 Eh
Thermal correction to Energy 0.378275 Eh
Thermal correction to Enthalpy 0.379219 Eh
Thermal correction to Gibbs Free Energy 0.314314 Eh
Sum of electronic and zero-point Energies -790.116750 Eh
Sum of electronic and thermal Energies -790.098550 Eh
Sum of electronic and thermal Enthalpies -790.097606 Eh
Sum of electronic and thermal Free Energies -790.162511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4947 0.0830 0.4738 0.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7775 -116.6970 -115.9046 -4.8019 -0.7495 3.0250

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