GENERAL INFO

Title: 000066767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 N 3
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: -792.633109104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5601 -3.2483 -1.4716 3.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3779 -122.0421 -121.1953 -18.7785 -9.1870 -4.4931

JOB |

Energies

Energy Value Units
SCF Done: -792.633098555 Eh
Zero-point correction 0.470251 Eh
Thermal correction to Energy 0.493718 Eh
Thermal correction to Enthalpy 0.494662 Eh
Thermal correction to Gibbs Free Energy 0.414169 Eh
Sum of electronic and zero-point Energies -792.162848 Eh
Sum of electronic and thermal Energies -792.139380 Eh
Sum of electronic and thermal Enthalpies -792.138436 Eh
Sum of electronic and thermal Free Energies -792.218930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5425 3.3919 1.1268 3.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2300 -123.0175 -120.3244 20.0391 7.3270 -4.3703

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