GENERAL INFO

Title: 000058368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: -754.822573422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6756 2.2282 -0.1552 2.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5985 -101.5030 -113.7960 -5.4362 6.4687 -4.4724

JOB |

Energies

Energy Value Units
SCF Done: -754.822504958 Eh
Zero-point correction 0.397076 Eh
Thermal correction to Energy 0.418361 Eh
Thermal correction to Enthalpy 0.419306 Eh
Thermal correction to Gibbs Free Energy 0.342086 Eh
Sum of electronic and zero-point Energies -754.425428 Eh
Sum of electronic and thermal Energies -754.404144 Eh
Sum of electronic and thermal Enthalpies -754.403199 Eh
Sum of electronic and thermal Free Energies -754.480419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6552 2.2300 0.2075 2.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3653 -100.4579 -114.9051 -6.9350 5.4333 -2.3523

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