GENERAL INFO

Title: 000111421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 N 1 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: -759.600711947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5090 -1.0516 -1.9261 2.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2607 -119.2710 -118.0347 8.2607 8.6986 -2.2926

JOB |

Energies

Energy Value Units
SCF Done: -759.600716711 Eh
Zero-point correction 0.485278 Eh
Thermal correction to Energy 0.510243 Eh
Thermal correction to Enthalpy 0.511187 Eh
Thermal correction to Gibbs Free Energy 0.426031 Eh
Sum of electronic and zero-point Energies -759.115438 Eh
Sum of electronic and thermal Energies -759.090474 Eh
Sum of electronic and thermal Enthalpies -759.089529 Eh
Sum of electronic and thermal Free Energies -759.174686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5186 -1.0741 1.9111 2.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2244 -119.2831 -118.1113 -8.3499 8.4430 2.3167

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