GENERAL INFO

Title: 000094005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: -864.256954917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8103 2.4417 0.0792 4.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1546 -109.0902 -125.7459 2.1267 0.1981 -1.8942

JOB |

Energies

Energy Value Units
SCF Done: -864.256912527 Eh
Zero-point correction 0.404171 Eh
Thermal correction to Energy 0.427342 Eh
Thermal correction to Enthalpy 0.428286 Eh
Thermal correction to Gibbs Free Energy 0.353364 Eh
Sum of electronic and zero-point Energies -863.852741 Eh
Sum of electronic and thermal Energies -863.829570 Eh
Sum of electronic and thermal Enthalpies -863.828626 Eh
Sum of electronic and thermal Free Energies -863.903548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4849 -2.8867 -0.0501 4.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6147 -108.8993 -125.8529 -3.1928 -0.6286 0.2594

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