GENERAL INFO

Title: 000178711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 2
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: -828.779176429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6335 0.7182 -0.3702 1.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9532 -111.9003 -118.0984 13.6601 2.8052 0.4122

JOB |

Energies

Energy Value Units
SCF Done: -828.779159200 Eh
Zero-point correction 0.379391 Eh
Thermal correction to Energy 0.399563 Eh
Thermal correction to Enthalpy 0.400508 Eh
Thermal correction to Gibbs Free Energy 0.328936 Eh
Sum of electronic and zero-point Energies -828.399768 Eh
Sum of electronic and thermal Energies -828.379596 Eh
Sum of electronic and thermal Enthalpies -828.378652 Eh
Sum of electronic and thermal Free Energies -828.450223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5951 0.8443 -0.2535 1.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6525 -110.9339 -117.8353 13.1075 4.8938 1.5561

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