GENERAL INFO

Title: 000126416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 N 2 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: -923.498840634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.9944 -0.8437 1.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3824 -121.9583 -122.7145 1.4196 1.1143 -0.1579

JOB |

Energies

Energy Value Units
SCF Done: -923.498774549 Eh
Zero-point correction 0.436389 Eh
Thermal correction to Energy 0.459992 Eh
Thermal correction to Enthalpy 0.460936 Eh
Thermal correction to Gibbs Free Energy 0.382692 Eh
Sum of electronic and zero-point Energies -923.062385 Eh
Sum of electronic and thermal Energies -923.038783 Eh
Sum of electronic and thermal Enthalpies -923.037839 Eh
Sum of electronic and thermal Free Energies -923.116083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0201 0.9104 0.9337 1.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3331 -122.0139 -122.7016 -1.1090 -1.3229 -0.1074

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