GENERAL INFO

Title: 000029311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 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: -794.089054042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9531 -2.1406 1.8773 4.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7969 -117.2393 -123.3368 4.7172 -5.3833 6.6457

JOB |

Energies

Energy Value Units
SCF Done: -794.089054979 Eh
Zero-point correction 0.425371 Eh
Thermal correction to Energy 0.447294 Eh
Thermal correction to Enthalpy 0.448238 Eh
Thermal correction to Gibbs Free Energy 0.370204 Eh
Sum of electronic and zero-point Energies -793.663684 Eh
Sum of electronic and thermal Energies -793.641761 Eh
Sum of electronic and thermal Enthalpies -793.640817 Eh
Sum of electronic and thermal Free Energies -793.718851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1339 -1.9391 -1.8024 4.1024

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0535 -116.8171 -122.8274 -5.5291 -6.1220 -6.4722

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