GENERAL INFO

Title: 000169928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -733.989897950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4258 -2.4326 -0.2055 2.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1937 -111.9223 -108.7528 -11.0076 -1.0525 -9.8984

JOB |

Energies

Energy Value Units
SCF Done: -733.989894708 Eh
Zero-point correction 0.402038 Eh
Thermal correction to Energy 0.423330 Eh
Thermal correction to Enthalpy 0.424274 Eh
Thermal correction to Gibbs Free Energy 0.348308 Eh
Sum of electronic and zero-point Energies -733.587857 Eh
Sum of electronic and thermal Energies -733.566565 Eh
Sum of electronic and thermal Enthalpies -733.565621 Eh
Sum of electronic and thermal Free Energies -733.641587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4089 2.4514 0.0117 2.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0369 -113.5484 -107.2238 11.3883 0.2345 -9.5371

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