GENERAL INFO

Title: 000134225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74562
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: -791.685260993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5555 0.6515 0.4347 0.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9628 -111.8838 -108.7557 5.4988 1.0383 5.2829

JOB |

Energies

Energy Value Units
SCF Done: -791.685257751 Eh
Zero-point correction 0.386003 Eh
Thermal correction to Energy 0.403451 Eh
Thermal correction to Enthalpy 0.404395 Eh
Thermal correction to Gibbs Free Energy 0.341475 Eh
Sum of electronic and zero-point Energies -791.299255 Eh
Sum of electronic and thermal Energies -791.281807 Eh
Sum of electronic and thermal Enthalpies -791.280863 Eh
Sum of electronic and thermal Free Energies -791.343783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3927 -0.7676 0.4214 0.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2782 -109.2345 -108.8871 4.5818 0.1638 -5.3781

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