GENERAL INFO

Title: 000061118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -866.850920527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0140 -0.0618 1.4583 1.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6994 -119.2997 -115.7992 -7.6755 3.5037 4.8618

JOB |

Energies

Energy Value Units
SCF Done: -866.850927787 Eh
Zero-point correction 0.385595 Eh
Thermal correction to Energy 0.406443 Eh
Thermal correction to Enthalpy 0.407388 Eh
Thermal correction to Gibbs Free Energy 0.335606 Eh
Sum of electronic and zero-point Energies -866.465333 Eh
Sum of electronic and thermal Energies -866.444484 Eh
Sum of electronic and thermal Enthalpies -866.443540 Eh
Sum of electronic and thermal Free Energies -866.515322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9611 -0.0770 -1.4929 1.7772

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2284 -120.1716 -116.5952 6.9829 3.5871 -5.5692

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