GENERAL INFO

Title: 000207164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO
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: -791.705048570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0306 -3.0153 -1.4673 3.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8645 -114.8023 -118.0079 6.6364 9.0303 0.9246

JOB |

Energies

Energy Value Units
SCF Done: -791.705008302 Eh
Zero-point correction 0.380503 Eh
Thermal correction to Energy 0.400638 Eh
Thermal correction to Enthalpy 0.401582 Eh
Thermal correction to Gibbs Free Energy 0.328334 Eh
Sum of electronic and zero-point Energies -791.324506 Eh
Sum of electronic and thermal Energies -791.304370 Eh
Sum of electronic and thermal Enthalpies -791.303426 Eh
Sum of electronic and thermal Free Energies -791.376674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0103 3.3359 0.3434 3.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9956 -114.6259 -117.9656 11.2399 -4.0911 0.8767

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