GENERAL INFO

Title: 000175984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 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: -907.556746793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2400 -1.3547 4.2024 4.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0632 -115.0996 -128.5584 -1.8563 16.7507 4.3070

JOB |

Energies

Energy Value Units
SCF Done: -907.556715081 Eh
Zero-point correction 0.449015 Eh
Thermal correction to Energy 0.473767 Eh
Thermal correction to Enthalpy 0.474711 Eh
Thermal correction to Gibbs Free Energy 0.389416 Eh
Sum of electronic and zero-point Energies -907.107700 Eh
Sum of electronic and thermal Energies -907.082948 Eh
Sum of electronic and thermal Enthalpies -907.082004 Eh
Sum of electronic and thermal Free Energies -907.167300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3688 1.5274 -4.0702 4.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4608 -115.3074 -128.8112 0.9268 -18.0461 3.0473

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