GENERAL INFO

Title: 000297788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O
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: -847.032172979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4835 -2.7369 1.4364 4.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1236 -121.0594 -123.7802 -9.2830 -0.9161 -3.0488

JOB |

Energies

Energy Value Units
SCF Done: -847.032059348 Eh
Zero-point correction 0.400503 Eh
Thermal correction to Energy 0.421184 Eh
Thermal correction to Enthalpy 0.422128 Eh
Thermal correction to Gibbs Free Energy 0.347851 Eh
Sum of electronic and zero-point Energies -846.631556 Eh
Sum of electronic and thermal Energies -846.610875 Eh
Sum of electronic and thermal Enthalpies -846.609931 Eh
Sum of electronic and thermal Free Energies -846.684209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5379 2.6059 1.5436 4.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3107 -121.1318 -123.4651 -9.9766 0.0432 3.2553

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