GENERAL INFO

Title: 000031509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109393
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: -847.003891433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1614 4.8395 -0.2801 4.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3823 -119.0090 -121.5170 -12.2543 2.0810 -0.2039

JOB |

Energies

Energy Value Units
SCF Done: -847.003872858 Eh
Zero-point correction 0.400956 Eh
Thermal correction to Energy 0.421115 Eh
Thermal correction to Enthalpy 0.422059 Eh
Thermal correction to Gibbs Free Energy 0.351030 Eh
Sum of electronic and zero-point Energies -846.602917 Eh
Sum of electronic and thermal Energies -846.582758 Eh
Sum of electronic and thermal Enthalpies -846.581814 Eh
Sum of electronic and thermal Free Energies -846.652843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2114 -4.7585 0.8584 4.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9671 -119.2454 -121.4953 -12.4865 1.0272 -0.4086

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