GENERAL INFO

Title: 000004157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -870.824583861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1908 1.2109 2.3198 13.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4486 -109.0809 -118.0162 -0.2748 3.1035 -2.7503

JOB |

Energies

Energy Value Units
SCF Done: -870.824406526 Eh
Zero-point correction 0.468545 Eh
Thermal correction to Energy 0.490185 Eh
Thermal correction to Enthalpy 0.491129 Eh
Thermal correction to Gibbs Free Energy 0.416555 Eh
Sum of electronic and zero-point Energies -870.355861 Eh
Sum of electronic and thermal Energies -870.334221 Eh
Sum of electronic and thermal Enthalpies -870.333277 Eh
Sum of electronic and thermal Free Energies -870.407852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2546 1.0915 2.4999 13.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9204 -108.3141 -118.8412 1.8611 2.6196 0.2750

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