GENERAL INFO

Title: 000082394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52359
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: -735.229571624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0294 1.3646 -2.9428 3.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5818 -104.2928 -109.0008 1.3537 -15.7052 1.7127

JOB |

Energies

Energy Value Units
SCF Done: -735.229537395 Eh
Zero-point correction 0.424159 Eh
Thermal correction to Energy 0.446204 Eh
Thermal correction to Enthalpy 0.447148 Eh
Thermal correction to Gibbs Free Energy 0.368752 Eh
Sum of electronic and zero-point Energies -734.805379 Eh
Sum of electronic and thermal Energies -734.783333 Eh
Sum of electronic and thermal Enthalpies -734.782389 Eh
Sum of electronic and thermal Free Energies -734.860786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0288 0.3602 -3.2237 3.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7370 -103.7787 -109.5239 -6.9234 14.3170 0.8559

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