GENERAL INFO

Title: 000091880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 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: -867.107717254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0342 2.6425 3.7014 4.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2568 -115.3766 -118.9275 9.1712 5.4686 -6.2094

JOB |

Energies

Energy Value Units
SCF Done: -867.107533057 Eh
Zero-point correction 0.401223 Eh
Thermal correction to Energy 0.422169 Eh
Thermal correction to Enthalpy 0.423114 Eh
Thermal correction to Gibbs Free Energy 0.349959 Eh
Sum of electronic and zero-point Energies -866.706310 Eh
Sum of electronic and thermal Energies -866.685364 Eh
Sum of electronic and thermal Enthalpies -866.684419 Eh
Sum of electronic and thermal Free Energies -866.757574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2068 2.8045 -3.5746 4.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3088 -118.4093 -118.2672 -9.9530 4.3723 6.9290

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