GENERAL INFO

Title: 000187767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111296
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: -791.698042503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3635 1.6537 -0.7801 1.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1800 -112.6357 -116.4276 5.6048 -2.6497 -2.3990

JOB |

Energies

Energy Value Units
SCF Done: -791.698053466 Eh
Zero-point correction 0.383604 Eh
Thermal correction to Energy 0.402233 Eh
Thermal correction to Enthalpy 0.403178 Eh
Thermal correction to Gibbs Free Energy 0.338561 Eh
Sum of electronic and zero-point Energies -791.314449 Eh
Sum of electronic and thermal Energies -791.295820 Eh
Sum of electronic and thermal Enthalpies -791.294876 Eh
Sum of electronic and thermal Free Energies -791.359493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3472 -1.6154 -0.8627 1.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2312 -112.8454 -116.0459 5.5431 3.1632 2.7063

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