GENERAL INFO

Title: 000111996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -945.620074641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8738 1.0046 -4.9433 5.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7679 -127.5279 -140.6723 -7.0362 18.0967 0.3164

JOB |

Energies

Energy Value Units
SCF Done: -945.620064778 Eh
Zero-point correction 0.456200 Eh
Thermal correction to Energy 0.481356 Eh
Thermal correction to Enthalpy 0.482300 Eh
Thermal correction to Gibbs Free Energy 0.394453 Eh
Sum of electronic and zero-point Energies -945.163865 Eh
Sum of electronic and thermal Energies -945.138709 Eh
Sum of electronic and thermal Enthalpies -945.137765 Eh
Sum of electronic and thermal Free Energies -945.225612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8997 0.8304 -4.9710 5.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2781 -127.5446 -141.1432 -6.5235 19.0345 -0.0209

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