GENERAL INFO

Title: 000046087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 36 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -776.295063773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1915 -0.2477 2.0395 5.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
38.7305 -88.6841 -92.6350 -3.9643 -4.9819 3.3969

JOB |

Energies

Energy Value Units
SCF Done: -776.295033314 Eh
Zero-point correction 0.501760 Eh
Thermal correction to Energy 0.525951 Eh
Thermal correction to Enthalpy 0.526896 Eh
Thermal correction to Gibbs Free Energy 0.447558 Eh
Sum of electronic and zero-point Energies -775.793273 Eh
Sum of electronic and thermal Energies -775.769082 Eh
Sum of electronic and thermal Enthalpies -775.768138 Eh
Sum of electronic and thermal Free Energies -775.847475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9626 0.4585 1.4707 5.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
38.6592 -86.9993 -94.6807 -2.1056 -3.5819 0.4224

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