GENERAL INFO

Title: 000058563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35286
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: -790.516713127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5074 3.1240 -0.5911 3.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7441 -116.4139 -113.4623 -4.4635 -3.4711 -1.5307

JOB |

Energies

Energy Value Units
SCF Done: -790.516664834 Eh
Zero-point correction 0.363691 Eh
Thermal correction to Energy 0.380765 Eh
Thermal correction to Enthalpy 0.381710 Eh
Thermal correction to Gibbs Free Energy 0.316824 Eh
Sum of electronic and zero-point Energies -790.152974 Eh
Sum of electronic and thermal Energies -790.135899 Eh
Sum of electronic and thermal Enthalpies -790.134955 Eh
Sum of electronic and thermal Free Energies -790.199841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4240 3.1165 -0.6910 3.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6244 -115.0805 -115.2482 3.1061 -4.7450 2.3517

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