GENERAL INFO

Title: 000109647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 31 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: -869.456825921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1298 -3.2540 -0.1338 4.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9433 -122.2947 -117.6003 5.3779 0.0500 -12.5985

JOB |

Energies

Energy Value Units
SCF Done: -869.456795832 Eh
Zero-point correction 0.442731 Eh
Thermal correction to Energy 0.467877 Eh
Thermal correction to Enthalpy 0.468822 Eh
Thermal correction to Gibbs Free Energy 0.381877 Eh
Sum of electronic and zero-point Energies -869.014064 Eh
Sum of electronic and thermal Energies -868.988918 Eh
Sum of electronic and thermal Enthalpies -868.987974 Eh
Sum of electronic and thermal Free Energies -869.074919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1330 3.2396 0.3058 4.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6763 -120.7912 -119.2376 -5.3147 0.0423 -12.9687

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