GENERAL INFO

Title: 000230846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135493
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: -847.003416085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0634 -1.2657 1.9266 2.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8967 -123.2821 -122.4297 1.2375 -2.6895 8.1925

JOB |

Energies

Energy Value Units
SCF Done: -847.003421018 Eh
Zero-point correction 0.399789 Eh
Thermal correction to Energy 0.420663 Eh
Thermal correction to Enthalpy 0.421607 Eh
Thermal correction to Gibbs Free Energy 0.346899 Eh
Sum of electronic and zero-point Energies -846.603632 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 -846.656522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0696 2.2610 0.4384 2.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4534 -128.4144 -116.9097 -2.0374 0.1602 -5.9186

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