GENERAL INFO

Title: 000162171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -791.689780192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0632 -1.3156 -1.2390 1.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7619 -120.1534 -108.7241 2.9166 6.0349 -4.9059

JOB |

Energies

Energy Value Units
SCF Done: -791.689805515 Eh
Zero-point correction 0.386589 Eh
Thermal correction to Energy 0.404046 Eh
Thermal correction to Enthalpy 0.404990 Eh
Thermal correction to Gibbs Free Energy 0.341244 Eh
Sum of electronic and zero-point Energies -791.303216 Eh
Sum of electronic and thermal Energies -791.285760 Eh
Sum of electronic and thermal Enthalpies -791.284816 Eh
Sum of electronic and thermal Free Energies -791.348562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3069 1.2531 1.2670 1.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2387 -120.7799 -108.7677 -0.7069 -4.7656 -6.2746

Report data Creative Commons License
This HTML file Creative Commons License