GENERAL INFO

Title: 000061119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45087
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: -866.849718444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2380 -0.3232 1.5962 2.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9214 -119.6752 -119.0026 -6.8452 3.2331 7.5759

JOB |

Energies

Energy Value Units
SCF Done: -866.849674240 Eh
Zero-point correction 0.385234 Eh
Thermal correction to Energy 0.405332 Eh
Thermal correction to Enthalpy 0.406277 Eh
Thermal correction to Gibbs Free Energy 0.336636 Eh
Sum of electronic and zero-point Energies -866.464440 Eh
Sum of electronic and thermal Energies -866.444342 Eh
Sum of electronic and thermal Enthalpies -866.443398 Eh
Sum of electronic and thermal Free Energies -866.513039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1265 -0.4399 1.6499 2.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7910 -120.9009 -120.2337 -5.2455 2.2239 8.2294

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