GENERAL INFO

Title: 000114444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94131
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: -759.544734403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7613 -2.9519 -1.8197 4.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0662 -114.2911 -114.2756 20.9190 12.4840 -1.6037

JOB |

Energies

Energy Value Units
SCF Done: -759.544607199 Eh
Zero-point correction 0.484008 Eh
Thermal correction to Energy 0.508417 Eh
Thermal correction to Enthalpy 0.509361 Eh
Thermal correction to Gibbs Free Energy 0.424719 Eh
Sum of electronic and zero-point Energies -759.060599 Eh
Sum of electronic and thermal Energies -759.036191 Eh
Sum of electronic and thermal Enthalpies -759.035246 Eh
Sum of electronic and thermal Free Energies -759.119888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7410 2.6235 2.2916 4.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9267 -114.0282 -114.8864 -18.8533 -15.9359 -1.6830

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