GENERAL INFO

Title: 000051712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 3 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: -863.276506306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3880 -2.4998 -1.9094 3.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3231 -119.1841 -128.2714 6.0666 -2.8583 3.3057

JOB |

Energies

Energy Value Units
SCF Done: -863.276549879 Eh
Zero-point correction 0.401381 Eh
Thermal correction to Energy 0.423625 Eh
Thermal correction to Enthalpy 0.424569 Eh
Thermal correction to Gibbs Free Energy 0.347234 Eh
Sum of electronic and zero-point Energies -862.875169 Eh
Sum of electronic and thermal Energies -862.852925 Eh
Sum of electronic and thermal Enthalpies -862.851981 Eh
Sum of electronic and thermal Free Energies -862.929316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3010 -1.9672 2.5364 3.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9581 -127.2210 -117.1129 -3.9547 -9.5001 -3.8518

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