GENERAL INFO

Title: 000106636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 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: -736.369790698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3562 -2.5097 1.8622 3.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0138 -111.1943 -108.0273 7.9294 -14.4926 4.3461

JOB |

Energies

Energy Value Units
SCF Done: -736.369771342 Eh
Zero-point correction 0.445801 Eh
Thermal correction to Energy 0.469546 Eh
Thermal correction to Enthalpy 0.470490 Eh
Thermal correction to Gibbs Free Energy 0.386448 Eh
Sum of electronic and zero-point Energies -735.923971 Eh
Sum of electronic and thermal Energies -735.900225 Eh
Sum of electronic and thermal Enthalpies -735.899281 Eh
Sum of electronic and thermal Free Energies -735.983323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3696 2.3261 2.0845 3.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8578 -110.4732 -109.0378 6.4931 15.0804 -4.6827

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