GENERAL INFO

Title: 000091186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 33 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -871.619323574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2077 1.0401 -0.6661 1.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0007 -130.0817 -130.1524 5.5181 0.4679 3.5495

JOB |

Energies

Energy Value Units
SCF Done: -871.619305065 Eh
Zero-point correction 0.473010 Eh
Thermal correction to Energy 0.498168 Eh
Thermal correction to Enthalpy 0.499113 Eh
Thermal correction to Gibbs Free Energy 0.414021 Eh
Sum of electronic and zero-point Energies -871.146295 Eh
Sum of electronic and thermal Energies -871.121137 Eh
Sum of electronic and thermal Enthalpies -871.120193 Eh
Sum of electronic and thermal Free Energies -871.205285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1906 -1.2363 0.0680 1.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2355 -133.1489 -126.5934 4.5645 -3.8333 -1.4340

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