GENERAL INFO

Title: 000094942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: -754.820778166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2986 1.8541 0.7991 2.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0954 -106.6023 -111.9609 -1.9744 1.1470 4.6157

JOB |

Energies

Energy Value Units
SCF Done: -754.820748522 Eh
Zero-point correction 0.394756 Eh
Thermal correction to Energy 0.415608 Eh
Thermal correction to Enthalpy 0.416552 Eh
Thermal correction to Gibbs Free Energy 0.343056 Eh
Sum of electronic and zero-point Energies -754.425993 Eh
Sum of electronic and thermal Energies -754.405140 Eh
Sum of electronic and thermal Enthalpies -754.404196 Eh
Sum of electronic and thermal Free Energies -754.477692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6387 -1.5758 -0.7705 2.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5942 -104.6409 -113.7126 -0.2308 -2.9730 2.1461

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