GENERAL INFO

Title: 000181533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 31 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: -794.332452909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7696 -1.4260 2.3145 2.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5566 -113.8164 -117.5380 -14.7812 11.6542 2.0309

JOB |

Energies

Energy Value Units
SCF Done: -794.332377940 Eh
Zero-point correction 0.438640 Eh
Thermal correction to Energy 0.461901 Eh
Thermal correction to Enthalpy 0.462845 Eh
Thermal correction to Gibbs Free Energy 0.381911 Eh
Sum of electronic and zero-point Energies -793.893738 Eh
Sum of electronic and thermal Energies -793.870477 Eh
Sum of electronic and thermal Enthalpies -793.869533 Eh
Sum of electronic and thermal Free Energies -793.950467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8064 0.7566 -2.6000 2.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0647 -113.3551 -117.4492 11.2765 -15.5377 0.8419

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