GENERAL INFO

Title: 000186680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 N 3 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: -868.967521170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6684 -3.2497 1.7815 3.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8466 -126.1602 -127.9879 3.0774 0.3998 2.9673

JOB |

Energies

Energy Value Units
SCF Done: -868.967518315 Eh
Zero-point correction 0.493212 Eh
Thermal correction to Energy 0.519740 Eh
Thermal correction to Enthalpy 0.520685 Eh
Thermal correction to Gibbs Free Energy 0.436449 Eh
Sum of electronic and zero-point Energies -868.474306 Eh
Sum of electronic and thermal Energies -868.447778 Eh
Sum of electronic and thermal Enthalpies -868.446834 Eh
Sum of electronic and thermal Free Energies -868.531069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0688 3.3331 -1.3898 3.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3673 -126.4645 -127.5196 -3.5402 -0.1293 3.0757

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