GENERAL INFO

Title: 000186001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -865.542585474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3104 1.6054 2.9537 3.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4255 -113.5211 -122.7668 -6.2681 -6.9930 -0.1626

JOB |

Energies

Energy Value Units
SCF Done: -865.542608421 Eh
Zero-point correction 0.357259 Eh
Thermal correction to Energy 0.379250 Eh
Thermal correction to Enthalpy 0.380194 Eh
Thermal correction to Gibbs Free Energy 0.305736 Eh
Sum of electronic and zero-point Energies -865.185350 Eh
Sum of electronic and thermal Energies -865.163359 Eh
Sum of electronic and thermal Enthalpies -865.162415 Eh
Sum of electronic and thermal Free Energies -865.236872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4170 -1.4276 -2.9958 3.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3518 -113.7486 -123.4099 5.4439 6.6671 -0.0954

Report data Creative Commons License
This HTML file Creative Commons License