GENERAL INFO

Title: 000110882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 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: -846.999699666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1859 -3.2096 -0.8819 3.3338

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4580 -127.0150 -116.8741 -0.2897 -3.0085 -3.9605

JOB |

Energies

Energy Value Units
SCF Done: -846.999657873 Eh
Zero-point correction 0.398754 Eh
Thermal correction to Energy 0.419068 Eh
Thermal correction to Enthalpy 0.420012 Eh
Thermal correction to Gibbs Free Energy 0.346913 Eh
Sum of electronic and zero-point Energies -846.600904 Eh
Sum of electronic and thermal Energies -846.580590 Eh
Sum of electronic and thermal Enthalpies -846.579646 Eh
Sum of electronic and thermal Free Energies -846.652745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2355 -2.4306 2.2686 3.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4733 -121.3852 -122.4417 -0.8472 -3.3487 6.5728

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