GENERAL INFO

Title: 000104681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 34 N 2 O 1
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: -775.620824609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4276 1.7486 2.5972 3.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0631 -115.1401 -117.9699 3.9369 16.4333 -3.8652

JOB |

Energies

Energy Value Units
SCF Done: -775.620752812 Eh
Zero-point correction 0.472935 Eh
Thermal correction to Energy 0.497299 Eh
Thermal correction to Enthalpy 0.498243 Eh
Thermal correction to Gibbs Free Energy 0.413980 Eh
Sum of electronic and zero-point Energies -775.147818 Eh
Sum of electronic and thermal Energies -775.123454 Eh
Sum of electronic and thermal Enthalpies -775.122510 Eh
Sum of electronic and thermal Free Energies -775.206773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4383 -1.9541 -2.4442 3.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9265 -115.8804 -117.5425 -5.2241 -15.9585 -4.1543

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