GENERAL INFO

Title: 000157666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 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: -735.150022190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8236 -4.0419 -1.2567 4.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7543 -113.0436 -107.3740 -31.1896 -9.9367 -3.0117

JOB |

Energies

Energy Value Units
SCF Done: -735.150067448 Eh
Zero-point correction 0.421706 Eh
Thermal correction to Energy 0.444506 Eh
Thermal correction to Enthalpy 0.445450 Eh
Thermal correction to Gibbs Free Energy 0.365459 Eh
Sum of electronic and zero-point Energies -734.728362 Eh
Sum of electronic and thermal Energies -734.705561 Eh
Sum of electronic and thermal Enthalpies -734.704617 Eh
Sum of electronic and thermal Free Energies -734.784609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8112 -4.2376 -0.0629 4.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9172 -114.5810 -106.1650 33.2317 0.5335 0.0888

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