GENERAL INFO

Title: 000053959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35039
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: -846.999696086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9980 -0.0663 4.1633 4.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8745 -117.2797 -127.8103 -0.2464 -1.0469 -7.0708

JOB |

Energies

Energy Value Units
SCF Done: -846.999555046 Eh
Zero-point correction 0.398045 Eh
Thermal correction to Energy 0.418955 Eh
Thermal correction to Enthalpy 0.419899 Eh
Thermal correction to Gibbs Free Energy 0.347707 Eh
Sum of electronic and zero-point Energies -846.601510 Eh
Sum of electronic and thermal Energies -846.580600 Eh
Sum of electronic and thermal Enthalpies -846.579656 Eh
Sum of electronic and thermal Free Energies -846.651848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0694 -1.6614 -3.7990 4.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2386 -113.8197 -131.1503 -0.4237 -1.9563 1.2415

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