GENERAL INFO

Title: 000197754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 N 2 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: -770.856975860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0976 0.0570 -0.9199 2.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0840 -106.8381 -108.6798 -5.3973 1.9251 -0.5518

JOB |

Energies

Energy Value Units
SCF Done: -770.856692430 Eh
Zero-point correction 0.393408 Eh
Thermal correction to Energy 0.409222 Eh
Thermal correction to Enthalpy 0.410166 Eh
Thermal correction to Gibbs Free Energy 0.351323 Eh
Sum of electronic and zero-point Energies -770.463284 Eh
Sum of electronic and thermal Energies -770.447471 Eh
Sum of electronic and thermal Enthalpies -770.446526 Eh
Sum of electronic and thermal Free Energies -770.505369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0880 -0.4983 0.8015 2.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7783 -107.0368 -108.7342 5.9578 0.6532 0.3153

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