GENERAL INFO

Title: 000103249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 N 2
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: -695.719639275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4216 -0.0883 0.0959 2.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1081 -110.2746 -102.5017 0.6548 -2.4573 -1.1323

JOB |

Energies

Energy Value Units
SCF Done: -695.719639163 Eh
Zero-point correction 0.378796 Eh
Thermal correction to Energy 0.399130 Eh
Thermal correction to Enthalpy 0.400074 Eh
Thermal correction to Gibbs Free Energy 0.329488 Eh
Sum of electronic and zero-point Energies -695.340843 Eh
Sum of electronic and thermal Energies -695.320510 Eh
Sum of electronic and thermal Enthalpies -695.319565 Eh
Sum of electronic and thermal Free Energies -695.390151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4191 0.0837 -0.1421 2.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0346 -110.2041 -102.6573 -0.8159 2.1529 -1.3318

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