GENERAL INFO

Title: 000168913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1 O 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: -905.087717682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0495 -2.1331 0.2342 3.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4786 -100.3561 -123.7529 -0.7053 -0.3064 4.8484

JOB |

Energies

Energy Value Units
SCF Done: -905.087745528 Eh
Zero-point correction 0.403449 Eh
Thermal correction to Energy 0.427047 Eh
Thermal correction to Enthalpy 0.427991 Eh
Thermal correction to Gibbs Free Energy 0.347860 Eh
Sum of electronic and zero-point Energies -904.684296 Eh
Sum of electronic and thermal Energies -904.660699 Eh
Sum of electronic and thermal Enthalpies -904.659755 Eh
Sum of electronic and thermal Free Energies -904.739885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3180 -1.4359 -0.9130 3.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7132 -99.9936 -124.3043 -3.4632 -0.8611 1.5349

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