GENERAL INFO

Title: 000057287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 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: -923.307489208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3897 1.8689 3.7068 4.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1282 -113.3730 -133.7655 -4.5758 8.4848 1.5885

JOB |

Energies

Energy Value Units
SCF Done: -923.307403751 Eh
Zero-point correction 0.420873 Eh
Thermal correction to Energy 0.444528 Eh
Thermal correction to Enthalpy 0.445472 Eh
Thermal correction to Gibbs Free Energy 0.366087 Eh
Sum of electronic and zero-point Energies -922.886530 Eh
Sum of electronic and thermal Energies -922.862876 Eh
Sum of electronic and thermal Enthalpies -922.861932 Eh
Sum of electronic and thermal Free Energies -922.941317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7049 1.7448 -3.6353 4.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3491 -115.1224 -133.5510 6.7227 8.1720 -2.1486

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